CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-312.306226
Energy at 298.15K
HF Energy	-312.306226
Nuclear repulsion energy	315.853792

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3132	2994	41.63
2	A₁	3064	2929	50.60
3	A₁	3049	2915	19.15
4	A₁	2969	2838	98.07
5	A₁	1535	1467	3.79
6	A₁	1504	1438	7.95
7	A₁	1492	1426	0.09
8	A₁	1474	1409	0.01
9	A₁	1420	1357	2.13
10	A₁	1352	1292	2.64
11	A₁	1187	1135	3.34
12	A₁	1083	1036	11.99
13	A₁	1027	982	14.57
14	A₁	932	891	6.93
15	A₁	446	427	0.62
16	A₁	324	309	0.28
17	A₁	106	101	0.14
18	A₂	3122	2985	0.00
19	A₂	3098	2961	0.00
20	A₂	2993	2862	0.00
21	A₂	1509	1442	0.00
22	A₂	1329	1270	0.00
23	A₂	1282	1225	0.00
24	A₂	1184	1132	0.00
25	A₂	905	865	0.00
26	A₂	760	726	0.00
27	A₂	215	206	0.00
28	A₂	138	132	0.00
29	A₂	53i	50i	0.00
30	B₁	3122	2985	120.48
31	B₁	3098	2961	3.14
32	B₁	2989	2857	108.30
33	B₁	1509	1442	15.03
34	B₁	1336	1277	2.21
35	B₁	1291	1234	3.21
36	B₁	1204	1151	3.92
37	B₁	919	879	3.30
38	B₁	764	730	3.07
39	B₁	226	216	1.44
40	B₁	148	141	3.99
41	B₁	70	67	0.12
42	B₂	3131	2994	23.32
43	B₂	3063	2928	1.88
44	B₂	3049	2915	38.08
45	B₂	2959	2829	14.74
46	B₂	1514	1447	10.49
47	B₂	1501	1435	0.48
48	B₂	1491	1425	3.04
49	B₂	1428	1365	34.69
50	B₂	1419	1357	7.33
51	B₂	1339	1280	5.57
52	B₂	1196	1144	254.58
53	B₂	1136	1086	1.97
54	B₂	1061	1015	0.19
55	B₂	906	866	1.84
56	B₂	524	501	5.01
57	B₂	254	243	0.61

Unscaled Zero Point Vibrational Energy (zpe) 42610.6 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 40735.8 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/cc-pVTZ

A	B	C
0.45389	0.02675	0.02599

See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.399
C2	0.000	1.174	-0.379
C3	0.000	-1.174	-0.379
C4	0.000	2.384	0.533
C5	0.000	-2.384	0.533
C6	0.000	3.693	-0.246
C7	0.000	-3.693	-0.246
H8	0.884	1.189	-1.032
H9	-0.884	1.189	-1.032
H10	-0.884	-1.189	-1.032
H11	0.884	-1.189	-1.032
H12	0.876	2.329	1.181
H13	-0.876	2.329	1.181
H14	-0.876	-2.329	1.181
H15	0.876	-2.329	1.181
H16	0.000	4.550	0.427
H17	-0.881	3.772	-0.885
H18	0.881	3.772	-0.885
H19	0.000	-4.550	0.427
H20	0.881	-3.772	-0.885
H21	-0.881	-3.772	-0.885

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4087	1.4087	2.3876	2.3876	3.7486	3.7486	2.0601	2.0601	2.0601	2.0601	2.6082	2.6082	2.6082	2.6082	4.5497	4.0803	4.0803	4.5497	4.0803	4.0803
C2	1.4087		2.3488	1.5151	3.6733	2.5219	4.8690	1.0994	1.0994	2.6066	2.6066	2.1297	2.1297	3.9338	3.9338	3.4701	2.7889	2.7889	5.7804	5.0492	5.0492
C3	1.4087	2.3488		3.6733	1.5151	4.8690	2.5219	2.6066	2.6066	1.0994	1.0994	3.9338	3.9338	2.1297	2.1297	5.7804	5.0492	5.0492	3.4701	2.7889	2.7889
C4	2.3876	1.5151	3.6733		4.7676	1.5233	6.1263	2.1588	2.1588	3.9998	3.9998	1.0912	1.0912	4.8369	4.8369	2.1684	2.1710	2.1710	6.9342	6.3778	6.3778
C5	2.3876	3.6733	1.5151	4.7676		6.1263	1.5233	3.9998	3.9998	2.1588	2.1588	4.8369	4.8369	1.0912	1.0912	6.9342	6.3778	6.3778	2.1684	2.1710	2.1710
C6	3.7486	2.5219	4.8690	1.5233	6.1263		7.3855	2.7692	2.7692	5.0232	5.0232	2.1600	2.1600	6.2500	6.2500	1.0894	1.0913	1.0913	8.2697	7.5433	7.5433
C7	3.7486	4.8690	2.5219	6.1263	1.5233	7.3855		5.0232	5.0232	2.7692	2.7692	6.2500	6.2500	2.1600	2.1600	8.2697	7.5433	7.5433	1.0894	1.0913	1.0913
H8	2.0601	1.0994	2.6066	2.1588	3.9998	2.7692	5.0232		1.7684	2.9636	2.3782	2.4899	3.0493	4.5138	4.1564	3.7688	3.1318	2.5867	5.9869	4.9629	5.2676
H9	2.0601	1.0994	2.6066	2.1588	3.9998	2.7692	5.0232	1.7684		2.3782	2.9636	3.0493	2.4899	4.1564	4.5138	3.7688	2.5867	3.1318	5.9869	5.2676	4.9629
H10	2.0601	2.6066	1.0994	3.9998	2.1588	5.0232	2.7692	2.9636	2.3782		1.7684	4.5138	4.1564	2.4899	3.0493	5.9869	4.9629	5.2676	3.7688	3.1318	2.5867
H11	2.0601	2.6066	1.0994	3.9998	2.1588	5.0232	2.7692	2.3782	2.9636	1.7684		4.1564	4.5138	3.0493	2.4899	5.9869	5.2676	4.9629	3.7688	2.5867	3.1318
H12	2.6082	2.1297	3.9338	1.0912	4.8369	2.1600	6.2500	2.4899	3.0493	4.5138	4.1564		1.7522	4.9761	4.6574	2.5039	3.0724	2.5200	6.9748	6.4406	6.6761
H13	2.6082	2.1297	3.9338	1.0912	4.8369	2.1600	6.2500	3.0493	2.4899	4.1564	4.5138	1.7522		4.6574	4.9761	2.5039	2.5200	3.0724	6.9748	6.6761	6.4406
H14	2.6082	3.9338	2.1297	4.8369	1.0912	6.2500	2.1600	4.5138	4.1564	2.4899	3.0493	4.9761	4.6574		1.7522	6.9748	6.4406	6.6761	2.5039	3.0724	2.5200
H15	2.6082	3.9338	2.1297	4.8369	1.0912	6.2500	2.1600	4.1564	4.5138	3.0493	2.4899	4.6574	4.9761	1.7522		6.9748	6.6761	6.4406	2.5039	2.5200	3.0724
H16	4.5497	3.4701	5.7804	2.1684	6.9342	1.0894	8.2697	3.7688	3.7688	5.9869	5.9869	2.5039	2.5039	6.9748	6.9748		1.7612	1.7612	9.0991	8.4698	8.4698
H17	4.0803	2.7889	5.0492	2.1710	6.3778	1.0913	7.5433	3.1318	2.5867	4.9629	5.2676	3.0724	2.5200	6.4406	6.6761	1.7612		1.7628	8.4698	7.7464	7.5432
H18	4.0803	2.7889	5.0492	2.1710	6.3778	1.0913	7.5433	2.5867	3.1318	5.2676	4.9629	2.5200	3.0724	6.6761	6.4406	1.7612	1.7628		8.4698	7.5432	7.7464
H19	4.5497	5.7804	3.4701	6.9342	2.1684	8.2697	1.0894	5.9869	5.9869	3.7688	3.7688	6.9748	6.9748	2.5039	2.5039	9.0991	8.4698	8.4698		1.7612	1.7612
H20	4.0803	5.0492	2.7889	6.3778	2.1710	7.5433	1.0913	4.9629	5.2676	3.1318	2.5867	6.4406	6.6761	3.0724	2.5200	8.4698	7.7464	7.5432	1.7612		1.7628
H21	4.0803	5.0492	2.7889	6.3778	2.1710	7.5433	1.0913	5.2676	4.9629	2.5867	3.1318	6.6761	6.4406	2.5200	3.0724	8.4698	7.5432	7.7464	1.7612	1.7628

picture of di-n-propyl ether state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	109.439	O1	C2	H8	109.834
O1	C2	H9	109.834	O1	C3	C5	109.439
O1	C3	H10	109.834	O1	C3	H11	109.834
C2	O1	C3	112.948	C2	C4	C6	112.202
C2	C4	H12	108.509	C2	C4	H13	108.509
C3	C5	C7	112.202	C3	C5	H14	108.509
C3	C5	H15	108.509	C4	C2	H8	110.312
C4	C2	H9	110.312	C4	C6	H16	111.098
C4	C6	H17	111.187	C4	C6	H18	111.187
C5	C3	H10	110.312	C5	C3	H11	110.312
C5	C7	H19	111.098	C5	C7	H20	111.187
C5	C7	H21	111.187	C6	C4	H12	110.319
C6	C4	H13	110.319	C7	C5	H14	110.319
C7	C5	H15	110.319	H8	C2	H9	107.082
H10	C3	H11	107.082	H12	C4	H13	106.809
H14	C5	H15	106.809	H16	C6	H17	107.735
H16	C6	H18	107.735	H17	C6	H18	107.733
H19	C7	H20	107.735	H19	C7	H21	107.735
H20	C7	H21	107.733

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.288
2	C	0.039
3	C	0.039
4	C	-0.149
5	C	-0.149
6	C	-0.287
7	C	-0.287
8	H	0.047
9	H	0.047
10	H	0.047
11	H	0.047
12	H	0.092
13	H	0.092
14	H	0.092
15	H	0.092
16	H	0.096
17	H	0.084
18	H	0.084
19	H	0.096
20	H	0.084
21	H	0.084

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-0.888	0.888
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.822	0.000	0.000
y	0.000	-43.833	0.000
z	0.000	0.000	-47.316

Traceless
	x	y	z
x	-0.248	0.000	0.000
y	0.000	2.736	0.000
z	0.000	0.000	-2.488

Polar
3z²-r²	-4.976
x²-y²	-1.990
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.114	0.000	0.000
y	0.000	14.453	0.000
z	0.000	0.000	10.665

<r²> (average value of r²) Å²

<r²>	430.917
(<r²>)^1/2	20.759

Conformer 2 (C2)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-312.307064
Energy at 298.15K	-312.322741
HF Energy	-312.307064
Nuclear repulsion energy	326.351004

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3143	3005	8.75
2	A	3120	2983	57.83
3	A	3094	2958	10.46
4	A	3058	2923	2.79
5	A	3051	2917	8.11
6	A	3003	2871	11.33
7	A	2972	2841	100.64
8	A	1531	1463	5.59
9	A	1512	1445	1.23
10	A	1495	1429	8.75
11	A	1485	1420	0.23
12	A	1465	1401	2.26
13	A	1416	1354	2.43
14	A	1382	1322	0.02
15	A	1320	1262	3.62
16	A	1284	1228	0.54
17	A	1191	1139	8.87
18	A	1154	1103	10.26
19	A	1099	1051	7.16
20	A	970	927	7.77
21	A	924	884	6.39
22	A	911	871	0.01
23	A	759	726	0.16
24	A	489	468	0.04
25	A	337	322	0.33
26	A	259	248	0.55
27	A	139	133	0.00
28	A	110	105	0.03
29	A	40	38	0.00
30	B	3143	3005	46.95
31	B	3120	2983	31.08
32	B	3094	2958	27.00
33	B	3057	2923	71.29
34	B	3051	2917	49.69
35	B	2998	2866	97.49
36	B	2962	2832	18.89
37	B	1512	1445	2.56
38	B	1507	1441	17.56
39	B	1494	1428	4.98
40	B	1485	1420	5.67
41	B	1420	1358	24.88
42	B	1410	1348	22.93
43	B	1380	1320	6.04
44	B	1316	1258	6.01
45	B	1294	1237	5.71
46	B	1198	1145	160.11
47	B	1185	1133	36.54
48	B	1117	1068	15.93
49	B	1037	992	27.49
50	B	938	896	1.03
51	B	889	850	0.62
52	B	794	759	2.09
53	B	506	484	1.29
54	B	325	311	0.61
55	B	200	191	3.54
56	B	150	143	2.45
57	B	88	84	1.17

Unscaled Zero Point Vibrational Energy (zpe) 42689.9 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 40811.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/cc-pVTZ

A	B	C
0.17879	0.03758	0.03558

See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.126
C2	0.017	1.174	0.894
C3	-0.017	-1.174	0.894
C4	0.000	2.372	-0.034
C5	0.000	-2.372	-0.034
C6	-1.259	2.440	-0.890
C7	1.259	-2.440	-0.890
H8	-0.858	1.202	1.561
H9	0.914	1.200	1.529
H10	0.858	-1.202	1.561
H11	-0.914	-1.200	1.529
H12	0.884	2.327	-0.673
H13	0.091	3.275	0.574
H14	-0.884	-2.327	-0.673
H15	-0.091	-3.275	0.574
H16	-1.239	3.309	-1.547
H17	-1.352	1.547	-1.506
H18	-2.151	2.512	-0.265
H19	1.239	-3.309	-1.547
H20	1.352	-1.547	-1.506
H21	2.151	-2.512	-0.265

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4026	1.4026	2.3779	2.3779	2.9275	2.9275	2.0583	2.0596	2.0583	2.0596	2.6142	3.3069	2.6142	3.3069	3.9097	2.6238	3.3301	3.9097	2.6238	3.3301
C2	1.4026		2.3481	1.5157	3.6658	2.5322	4.2169	1.1003	1.0989	2.6068	2.6279	2.1297	2.1268	3.9399	4.4620	3.4778	2.7877	2.7989	5.2486	3.8655	4.4138
C3	1.4026	2.3481		3.6658	1.5157	4.2169	2.5322	2.6068	2.6279	1.1003	1.0989	3.9399	4.4620	2.1297	2.1268	5.2486	3.8655	4.4138	3.4778	2.7877	2.7989
C4	2.3779	1.5157	3.6658		4.7449	1.5237	5.0474	2.1559	2.1569	4.0067	4.0050	1.0917	1.0921	4.8242	5.6811	2.1684	2.1623	2.1677	6.0087	4.3995	5.3422
C5	2.3779	3.6658	1.5157	4.7449		5.0474	1.5237	4.0067	4.0050	2.1559	2.1569	4.8242	5.6811	1.0917	1.0921	6.0087	4.3995	5.3422	2.1684	2.1623	2.1677
C6	2.9275	2.5322	4.2169	1.5237	5.0474		5.4909	2.7744	3.4795	4.8730	4.3840	2.1563	2.1594	4.7863	6.0140	1.0900	1.0888	1.0916	6.3023	4.8051	6.0447
C7	2.9275	4.2169	2.5322	5.0474	1.5237	5.4909		4.8730	4.3840	2.7744	3.4795	4.7863	6.0140	2.1563	2.1594	6.3023	4.8051	6.0447	1.0900	1.0888	1.0916
H8	2.0583	1.1003	2.6068	2.1559	4.0067	2.7744	4.8730		1.7715	2.9530	2.4028	3.0475	2.4845	4.1763	4.6482	3.7741	3.1249	2.5924	5.8653	4.6732	5.1163
H9	2.0596	1.0989	2.6279	2.1569	4.0050	3.4795	4.3840	1.7715		2.4028	3.0163	2.4741	2.4279	4.5297	4.6851	4.3063	3.8029	3.7855	5.4682	4.1168	4.3045
H10	2.0583	2.6068	1.1003	4.0067	2.1559	4.8730	2.7744	2.9530	2.4028		1.7715	4.1763	4.6482	3.0475	2.4845	5.8653	4.6732	5.1163	3.7741	3.1249	2.5924
H11	2.0596	2.6279	1.0989	4.0050	2.1569	4.3840	3.4795	2.4028	3.0163	1.7715		4.5297	4.6851	2.4741	2.4279	5.4682	4.1168	4.3045	4.3063	3.8029	3.7855
H12	2.6142	2.1297	3.9399	1.0917	4.8242	2.1563	4.7863	3.0475	2.4741	4.1763	4.5297		1.7557	4.9778	5.8214	2.4966	2.5097	3.0674	5.7142	3.9897	5.0187
H13	3.3069	2.1268	4.4620	1.0921	5.6811	2.1594	6.0140	2.4845	2.4279	4.6482	4.6851	1.7557		5.8214	6.5530	2.5040	3.0651	2.5127	7.0120	5.4006	6.1998
H14	2.6142	3.9399	2.1297	4.8242	1.0917	4.7863	2.1563	4.1763	4.5297	3.0475	2.4741	4.9778	5.8214		1.7557	5.7142	3.9897	5.0187	2.4966	2.5097	3.0674
H15	3.3069	4.4620	2.1268	5.6811	1.0921	6.0140	2.1594	4.6482	4.6851	2.4845	2.4279	5.8214	6.5530	1.7557		7.0120	5.4006	6.1998	2.5040	3.0651	2.5127
H16	3.9097	3.4778	5.2486	2.1684	6.0087	1.0900	6.3023	3.7741	4.3063	5.8653	5.4682	2.4966	2.5040	5.7142	7.0120		1.7662	1.7641	7.0665	5.5038	6.8571
H17	2.6238	2.7877	3.8655	2.1623	4.3995	1.0888	4.8051	3.1249	3.8029	4.6732	4.1168	2.5097	3.0651	3.9897	5.4006	1.7662		1.7635	5.5038	4.1087	5.5031
H18	3.3301	2.7989	4.4138	2.1677	5.3422	1.0916	6.0447	2.5924	3.7855	5.1163	4.3045	3.0674	2.5127	5.0187	6.1998	1.7641	1.7635		6.8571	5.5031	6.6142
H19	3.9097	5.2486	3.4778	6.0087	2.1684	6.3023	1.0900	5.8653	5.4682	3.7741	4.3063	5.7142	7.0120	2.4966	2.5040	7.0665	5.5038	6.8571		1.7662	1.7641
H20	2.6238	3.8655	2.7877	4.3995	2.1623	4.8051	1.0888	4.6732	4.1168	3.1249	3.8029	3.9897	5.4006	2.5097	3.0651	5.5038	4.1087	5.5031	1.7662		1.7635
H21	3.3301	4.4138	2.7989	5.3422	2.1677	6.0447	1.0916	5.1163	4.3045	2.5924	3.7855	5.0187	6.1998	3.0674	2.5127	6.8571	5.5031	6.6142	1.7641	1.7635

picture of di-n-propyl ether state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	109.076	O1	C2	H8	110.056
O1	C2	H9	110.255	O1	C3	C5	109.076
O1	C3	H10	110.056	O1	C3	H11	110.255
C2	O1	C3	113.662	C2	C4	C6	112.845
C2	C4	H12	108.430	C2	C4	H13	108.187
C3	C5	C7	112.845	C3	C5	H14	108.430
C3	C5	H15	108.187	C4	C2	H8	109.978
C4	C2	H9	110.144	C4	C6	H16	111.038
C4	C6	H17	110.618	C4	C6	H18	110.880
C5	C3	H10	109.978	C5	C3	H11	110.144
C5	C7	H19	111.038	C5	C7	H20	110.618
C5	C7	H21	110.880	C6	C4	H12	109.967
C6	C4	H13	110.194	C7	C5	H14	109.967
C7	C5	H15	110.194	H8	C2	H9	107.317
H10	C3	H11	107.317	H12	C4	H13	107.024
H14	C5	H15	107.024	H16	C6	H17	108.318
H16	C6	H18	107.917	H17	C6	H18	107.954
H19	C7	H20	108.318	H19	C7	H21	107.917
H20	C7	H21	107.954

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.301
2	C	0.016
3	C	0.016
4	C	-0.154
5	C	-0.154
6	C	-0.277
7	C	-0.277
8	H	0.056
9	H	0.065
10	H	0.056
11	H	0.065
12	H	0.090
13	H	0.085
14	H	0.090
15	H	0.085
16	H	0.090
17	H	0.100
18	H	0.078
19	H	0.090
20	H	0.100
21	H	0.078

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.972	0.972
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.880	0.374	0.000
y	0.374	-43.945	0.000
z	0.000	0.000	-45.895

Traceless
	x	y	z
x	-1.960	0.374	0.000
y	0.374	2.443	0.000
z	0.000	0.000	-0.483

Polar
3z²-r²	-0.965
x²-y²	-2.936
xy	0.374
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.840	-0.546	0.000
y	-0.546	13.011	0.000
z	0.000	0.000	11.068

<r²> (average value of r²) Å²

<r²>	341.605
(<r²>)^1/2	18.483

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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All results from a given calculation for C3H7OC3H7 (di-n-propyl ether)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)