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 M06-2X/6-31G**

	hartrees
Energy at 0K	-312.138325
Energy at 298.15K	-312.153848
HF Energy	-312.138325
Nuclear repulsion energy	315.437864

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 M06-2X/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3156	2999	34.65
2	A₁	3085	2932	44.67
3	A₁	3067	2915	11.99
4	A₁	2996	2847	80.22
5	A₁	1552	1475	0.57
6	A₁	1525	1449	6.21
7	A₁	1509	1434	0.06
8	A₁	1479	1405	0.58
9	A₁	1427	1356	1.65
10	A₁	1346	1279	2.86
11	A₁	1196	1136	5.31
12	A₁	1095	1041	10.61
13	A₁	1047	995	13.40
14	A₁	935	889	7.33
15	A₁	445	423	0.82
16	A₁	325	309	0.24
17	A₁	104	99	0.19
18	A₂	3147	2991	0.00
19	A₂	3125	2970	0.00
20	A₂	3025	2875	0.00
21	A₂	1518	1443	0.00
22	A₂	1324	1258	0.00
23	A₂	1275	1211	0.00
24	A₂	1187	1128	0.00
25	A₂	897	852	0.00
26	A₂	765	727	0.00
27	A₂	233	221	0.00
28	A₂	135	128	0.00
29	A₂	74	70	0.00
30	B₁	3147	2991	106.78
31	B₁	3125	2970	2.20
32	B₁	3023	2873	111.87
33	B₁	1518	1443	14.02
34	B₁	1329	1263	1.01
35	B₁	1285	1221	4.02
36	B₁	1209	1149	4.74
37	B₁	911	866	3.23
38	B₁	768	730	2.56
39	B₁	237	225	0.61
40	B₁	152	144	5.15
41	B₁	55	52	0.24
42	B₂	3155	2999	19.19
43	B₂	3085	2932	3.04
44	B₂	3067	2915	30.22
45	B₂	2986	2838	11.90
46	B₂	1532	1456	11.76
47	B₂	1522	1446	0.66
48	B₂	1508	1433	1.14
49	B₂	1431	1360	22.30
50	B₂	1423	1353	32.55
51	B₂	1332	1266	14.01
52	B₂	1224	1163	235.02
53	B₂	1139	1083	1.42
54	B₂	1075	1022	0.01
55	B₂	912	867	2.24
56	B₂	522	496	5.39
57	B₂	251	239	0.78

Unscaled Zero Point Vibrational Energy (zpe) 42955.6 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 40825.0 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 M06-2X/6-31G**

A	B	C
0.45107	0.02674	0.02598

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

Geometric Data calculated at M06-2X/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.395
C2	0.000	1.171	-0.384
C3	0.000	-1.171	-0.384
C4	0.000	2.376	0.538
C5	0.000	-2.376	0.538
C6	0.000	3.687	-0.243
C7	0.000	-3.687	-0.243
H8	0.887	1.194	-1.041
H9	-0.887	1.194	-1.041
H10	-0.887	-1.194	-1.041
H11	0.887	-1.194	-1.041
H12	0.879	2.315	1.187
H13	-0.879	2.315	1.187
H14	-0.879	-2.315	1.187
H15	0.879	-2.315	1.187
H16	0.000	4.549	0.429
H17	-0.884	3.764	-0.884
H18	0.884	3.764	-0.884
H19	0.000	-4.549	0.429
H20	0.884	-3.764	-0.884
H21	-0.884	-3.764	-0.884

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		1.4069	1.4069	2.3807	2.3807	3.7421	3.7421	2.0678	2.0678	2.0678	2.0678	2.6004	2.6004	2.6004	2.6004	4.5488	4.0723	4.0723	4.5488	4.0723	4.0723
C2	1.4069		2.3427	1.5175	3.6657	2.5200	4.8607	1.1040	1.1040	2.6103	2.6103	2.1336	2.1336	3.9244	3.9244	3.4738	2.7842	2.7842	5.7775	5.0386	5.0386
C3	1.4069	2.3427		3.6657	1.5175	4.8607	2.5200	2.6103	2.6103	1.1040	1.1040	3.9244	3.9244	2.1336	2.1336	5.7775	5.0386	5.0386	3.4738	2.7842	2.7842
C4	2.3807	1.5175	3.6657		4.7528	1.5258	6.1138	2.1629	2.1629	4.0037	4.0037	1.0949	1.0949	4.8174	4.8174	2.1750	2.1744	2.1744	6.9259	6.3644	6.3644
C5	2.3807	3.6657	1.5175	4.7528		6.1138	1.5258	4.0037	4.0037	2.1629	2.1629	4.8174	4.8174	1.0949	1.0949	6.9259	6.3644	6.3644	2.1750	2.1744	2.1744
C6	3.7421	2.5200	4.8607	1.5258	6.1138		7.3747	2.7641	2.7641	5.0252	5.0252	2.1682	2.1682	6.2330	6.2330	1.0922	1.0945	1.0945	8.2633	7.5308	7.5308
C7	3.7421	4.8607	2.5200	6.1138	1.5258	7.3747		5.0252	5.0252	2.7641	2.7641	6.2330	6.2330	2.1682	2.1682	8.2633	7.5308	7.5308	1.0922	1.0945	1.0945
H8	2.0678	1.1040	2.6103	2.1629	4.0037	2.7641	5.0252		1.7741	2.9751	2.3883	2.4948	3.0568	4.5170	4.1573	3.7683	3.1247	2.5745	5.9940	4.9605	5.2671
H9	2.0678	1.1040	2.6103	2.1629	4.0037	2.7641	5.0252	1.7741		2.3883	2.9751	3.0568	2.4948	4.1573	4.5170	3.7683	2.5745	3.1247	5.9940	5.2671	4.9605
H10	2.0678	2.6103	1.1040	4.0037	2.1629	5.0252	2.7641	2.9751	2.3883		1.7741	4.5170	4.1573	2.4948	3.0568	5.9940	4.9605	5.2671	3.7683	3.1247	2.5745
H11	2.0678	2.6103	1.1040	4.0037	2.1629	5.0252	2.7641	2.3883	2.9751	1.7741		4.1573	4.5170	3.0568	2.4948	5.9940	5.2671	4.9605	3.7683	2.5745	3.1247
H12	2.6004	2.1336	3.9244	1.0949	4.8174	2.1682	6.2330	2.4948	3.0568	4.5170	4.1573		1.7587	4.9534	4.6307	2.5173	3.0818	2.5277	6.9616	6.4224	6.6600
H13	2.6004	2.1336	3.9244	1.0949	4.8174	2.1682	6.2330	3.0568	2.4948	4.1573	4.5170	1.7587		4.6307	4.9534	2.5173	2.5277	3.0818	6.9616	6.6600	6.4224
H14	2.6004	3.9244	2.1336	4.8174	1.0949	6.2330	2.1682	4.5170	4.1573	2.4948	3.0568	4.9534	4.6307		1.7587	6.9616	6.4224	6.6600	2.5173	3.0818	2.5277
H15	2.6004	3.9244	2.1336	4.8174	1.0949	6.2330	2.1682	4.1573	4.5170	3.0568	2.4948	4.6307	4.9534	1.7587		6.9616	6.6600	6.4224	2.5173	2.5277	3.0818
H16	4.5488	3.4738	5.7775	2.1750	6.9259	1.0922	8.2633	3.7683	3.7683	5.9940	5.9940	2.5173	2.5173	6.9616	6.9616		1.7664	1.7664	9.0974	8.4618	8.4618
H17	4.0723	2.7842	5.0386	2.1744	6.3644	1.0945	7.5308	3.1247	2.5745	4.9605	5.2671	3.0818	2.5277	6.4224	6.6600	1.7664		1.7674	8.4618	7.7324	7.5277
H18	4.0723	2.7842	5.0386	2.1744	6.3644	1.0945	7.5308	2.5745	3.1247	5.2671	4.9605	2.5277	3.0818	6.6600	6.4224	1.7664	1.7674		8.4618	7.5277	7.7324
H19	4.5488	5.7775	3.4738	6.9259	2.1750	8.2633	1.0922	5.9940	5.9940	3.7683	3.7683	6.9616	6.9616	2.5173	2.5173	9.0974	8.4618	8.4618		1.7664	1.7664
H20	4.0723	5.0386	2.7842	6.3644	2.1744	7.5308	1.0945	4.9605	5.2671	3.1247	2.5745	6.4224	6.6600	3.0818	2.5277	8.4618	7.7324	7.5277	1.7664		1.7674
H21	4.0723	5.0386	2.7842	6.3644	2.1744	7.5308	1.0945	5.2671	4.9605	2.5745	3.1247	6.6600	6.4224	2.5277	3.0818	8.4618	7.5277	7.7324	1.7664	1.7674

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	108.932	O1	C2	H8	110.290
O1	C2	H9	110.290	O1	C3	C5	108.932
O1	C3	H10	110.290	O1	C3	H11	110.290
C2	O1	C3	112.723	C2	C4	C6	111.795
C2	C4	H12	108.436	C2	C4	H13	108.436
C3	C5	C7	111.795	C3	C5	H14	108.436
C3	C5	H15	108.436	C4	C2	H8	110.196
C4	C2	H9	110.196	C4	C6	H16	111.284
C4	C6	H17	111.092	C4	C6	H18	111.092
C5	C3	H10	110.196	C5	C3	H11	110.196
C5	C7	H19	111.284	C5	C7	H20	111.092
C5	C7	H21	111.092	C6	C4	H12	110.574
C6	C4	H13	110.574	C7	C5	H14	110.574
C7	C5	H15	110.574	H8	C2	H9	106.927
H10	C3	H11	106.927	H12	C4	H13	106.862
H14	C5	H15	106.862	H16	C6	H17	107.763
H16	C6	H18	107.763	H17	C6	H18	107.680
H19	C7	H20	107.763	H19	C7	H21	107.763
H20	C7	H21	107.680

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.528
2	C	0.077
3	C	0.077
4	C	-0.242
5	C	-0.242
6	C	-0.374
7	C	-0.374
8	H	0.088
9	H	0.088
10	H	0.088
11	H	0.088
12	H	0.129
13	H	0.129
14	H	0.129
15	H	0.129
16	H	0.128
17	H	0.121
18	H	0.121
19	H	0.128
20	H	0.121
21	H	0.121

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	-0.936	0.936
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.920	0.000	0.000
y	0.000	-43.194	0.000
z	0.000	0.000	-46.988

Traceless
	x	y	z
x	-0.829	0.000	0.000
y	0.000	3.260	0.000
z	0.000	0.000	-2.431

Polar
3z²-r²	-4.861
x²-y²	-2.726
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	9.270	0.000	0.000
y	0.000	12.780	0.000
z	0.000	0.000	9.402

<r²> (average value of r²) Å²

<r²>	430.954
(<r²>)^1/2	20.759

Conformer 2 (C2)

Jump to S1C1

Energy calculated at M06-2X/6-31G**

	hartrees
Energy at 0K	-312.139839
Energy at 298.15K	-312.155548
HF Energy	-312.139839
Nuclear repulsion energy	326.845097

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 M06-2X/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3171	3014	3.29
2	A	3149	2993	50.82
3	A	3122	2967	8.90
4	A	3079	2926	4.27
5	A	3073	2920	4.52
6	A	3036	2885	7.37
7	A	3000	2851	85.64
8	A	1548	1471	1.79
9	A	1526	1450	3.98
10	A	1511	1436	7.20
11	A	1494	1420	1.07
12	A	1469	1396	2.76
13	A	1428	1357	1.96
14	A	1385	1316	0.24
15	A	1322	1257	3.72
16	A	1280	1216	0.29
17	A	1196	1137	11.63
18	A	1159	1102	10.68
19	A	1108	1053	4.84
20	A	975	926	6.77
21	A	930	883	5.82
22	A	921	876	0.26
23	A	759	722	0.35
24	A	490	465	0.03
25	A	344	327	0.50
26	A	274	260	0.72
27	A	152	144	0.03
28	A	114	108	0.01
29	A	43	41	0.00
30	B	3171	3014	41.89
31	B	3149	2993	25.35
32	B	3122	2967	24.67
33	B	3079	2926	71.81
34	B	3073	2920	34.25
35	B	3034	2883	100.20
36	B	2991	2843	14.26
37	B	1528	1452	0.36
38	B	1523	1447	14.00
39	B	1510	1435	6.53
40	B	1494	1419	3.68
41	B	1428	1357	13.38
42	B	1414	1344	50.00
43	B	1380	1311	17.50
44	B	1314	1249	5.07
45	B	1291	1227	7.51
46	B	1223	1162	169.69
47	B	1191	1132	15.27
48	B	1121	1066	13.44
49	B	1040	988	22.40
50	B	940	894	1.37
51	B	902	857	0.38
52	B	791	752	2.75
53	B	506	481	1.13
54	B	327	311	0.70
55	B	227	215	3.05
56	B	154	146	3.63
57	B	66	63	1.40

Unscaled Zero Point Vibrational Energy (zpe) 43020.5 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 40886.6 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 M06-2X/6-31G**

A	B	C
0.17648	0.03816	0.03618

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

Geometric Data calculated at M06-2X/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.122
C2	0.025	1.174	0.900
C3	-0.025	-1.174	0.900
C4	0.000	2.372	-0.032
C5	0.000	-2.372	-0.032
C6	-1.258	2.400	-0.896
C7	1.258	-2.400	-0.896
H8	-0.850	1.198	1.573
H9	0.927	1.189	1.534
H10	0.850	-1.198	1.573
H11	-0.927	-1.189	1.534
H12	0.892	2.335	-0.667
H13	0.072	3.283	0.572
H14	-0.892	-2.335	-0.667
H15	-0.072	-3.283	0.572
H16	-1.261	3.261	-1.568
H17	-1.324	1.489	-1.495
H18	-2.156	2.456	-0.271
H19	1.261	-3.261	-1.568
H20	1.324	-1.489	-1.495
H21	2.156	-2.456	-0.271

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		1.4085	1.4085	2.3771	2.3771	2.8944	2.8944	2.0648	2.0654	2.0648	2.0654	2.6216	3.3146	2.6216	3.3146	3.8832	2.5661	3.2916	3.8832	2.5661	3.2916
C2	1.4085		2.3483	1.5186	3.6666	2.5249	4.1850	1.1042	1.1022	2.6000	2.6253	2.1347	2.1352	3.9514	4.4701	3.4788	2.7669	2.7880	5.2234	3.8097	4.3689
C3	1.4085	2.3483		3.6666	1.5186	4.1850	2.5249	2.6000	2.6253	1.1042	1.1022	3.9514	4.4701	2.1347	2.1352	5.2234	3.8097	4.3689	3.4788	2.7669	2.7880
C4	2.3771	1.5186	3.6666		4.7441	1.5260	5.0097	2.1627	2.1707	4.0061	3.9992	1.0954	1.0958	4.8331	5.6879	2.1766	2.1609	2.1704	5.9729	4.3360	5.2931
C5	2.3771	3.6666	1.5186	4.7441		5.0097	1.5260	4.0061	3.9992	2.1627	2.1707	4.8331	5.6879	1.0954	1.0958	5.9729	4.3360	5.2931	2.1766	2.1609	2.1704
C6	2.8944	2.5249	4.1850	1.5260	5.0097		5.4190	2.7759	3.4846	4.8460	4.3461	2.1630	2.1688	4.7547	5.9880	1.0927	1.0919	1.0949	6.2319	4.7062	5.9686
C7	2.8944	4.1850	2.5249	5.0097	1.5260	5.4190		4.8460	4.3461	2.7759	3.4846	4.7547	5.9880	2.1630	2.1688	6.2319	4.7062	5.9686	1.0927	1.0919	1.0949
H8	2.0648	1.1042	2.6000	2.1627	4.0061	2.7759	4.8460		1.7774	2.9380	2.3891	3.0570	2.4895	4.1845	4.6575	3.7804	3.1182	2.5864	5.8486	4.6217	5.0783
H9	2.0654	1.1022	2.6253	2.1707	3.9992	3.4846	4.3461	1.7774		2.3891	3.0159	2.4818	2.4580	4.5360	4.6823	4.3244	3.7853	3.7904	5.4344	4.0623	4.2489
H10	2.0648	2.6000	1.1042	4.0061	2.1627	4.8460	2.7759	2.9380	2.3891		1.7774	4.1845	4.6575	3.0570	2.4895	5.8486	4.6217	5.0783	3.7804	3.1182	2.5864
H11	2.0654	2.6253	1.1022	3.9992	2.1707	4.3461	3.4846	2.3891	3.0159	1.7774		4.5360	4.6823	2.4818	2.4580	5.4344	4.0623	4.2489	4.3244	3.7853	3.7904
H12	2.6216	2.1347	3.9514	1.0954	4.8331	2.1630	4.7547	3.0570	2.4818	4.1845	4.5360		1.7626	4.9998	5.8338	2.5102	2.5117	3.0755	5.6802	3.9370	4.9714
H13	3.3146	2.1352	4.4701	1.0958	5.6879	2.1688	5.9880	2.4895	2.4580	4.6575	4.6823	1.7626		5.8338	6.5679	2.5213	3.0720	2.5211	6.9869	5.3494	6.1640
H14	2.6216	3.9514	2.1347	4.8331	1.0954	4.7547	2.1630	4.1845	4.5360	3.0570	2.4818	4.9998	5.8338		1.7626	5.6802	3.9370	4.9714	2.5102	2.5117	3.0755
H15	3.3146	4.4701	2.1352	5.6879	1.0958	5.9880	2.1688	4.6575	4.6823	2.4895	2.4580	5.8338	6.5679	1.7626		6.9869	5.3494	6.1640	2.5213	3.0720	2.5211
H16	3.8832	3.4788	5.2234	2.1766	5.9729	1.0927	6.2319	3.7804	4.3244	5.8486	5.4344	2.5102	2.5213	5.6802	6.9869		1.7740	1.7696	6.9918	5.4079	6.7851
H17	2.5661	2.7669	3.8097	2.1609	4.3360	1.0919	4.7062	3.1182	3.7853	4.6217	4.0623	2.5117	3.0720	3.9370	5.3494	1.7740		1.7680	5.4079	3.9849	5.4010
H18	3.2916	2.7880	4.3689	2.1704	5.2931	1.0949	5.9686	2.5864	3.7904	5.0783	4.2489	3.0755	2.5211	4.9714	6.1640	1.7696	1.7680		6.7851	5.4010	6.5361
H19	3.8832	5.2234	3.4788	5.9729	2.1766	6.2319	1.0927	5.8486	5.4344	3.7804	4.3244	5.6802	6.9869	2.5102	2.5213	6.9918	5.4079	6.7851		1.7740	1.7696
H20	2.5661	3.8097	2.7669	4.3360	2.1609	4.7062	1.0919	4.6217	4.0623	3.1182	3.7853	3.9370	5.3494	2.5117	3.0720	5.4079	3.9849	5.4010	1.7740		1.7680
H21	3.2916	4.3689	2.7880	5.2931	2.1704	5.9686	1.0949	5.0783	4.2489	2.5864	3.7904	4.9714	6.1640	3.0755	2.5211	6.7851	5.4010	6.5361	1.7696	1.7680

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	108.547	O1	C2	H8	109.935
O1	C2	H9	110.099	O1	C3	C5	108.547
O1	C3	H10	109.935	O1	C3	H11	110.099
C2	O1	C3	112.946	C2	C4	C6	112.053
C2	C4	H12	108.418	C2	C4	H13	108.430
C3	C5	C7	112.053	C3	C5	H14	108.418
C3	C5	H15	108.430	C4	C2	H8	110.093
C4	C2	H9	110.837	C4	C6	H16	111.368
C4	C6	H17	110.166	C4	C6	H18	110.732
C5	C3	H10	110.093	C5	C3	H11	110.837
C5	C7	H19	111.368	C5	C7	H20	110.166
C5	C7	H21	110.732	C6	C4	H12	110.124
C6	C4	H13	110.552	C7	C5	H14	110.124
C7	C5	H15	110.552	H8	C2	H9	107.327
H10	C3	H11	107.327	H12	C4	H13	107.107
H14	C5	H15	107.107	H16	C6	H17	108.598
H16	C6	H18	107.977	H17	C6	H18	107.892
H19	C7	H20	108.598	H19	C7	H21	107.977
H20	C7	H21	107.892

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.516
2	C	0.063
3	C	0.063
4	C	-0.243
5	C	-0.243
6	C	-0.361
7	C	-0.361
8	H	0.088
9	H	0.095
10	H	0.088
11	H	0.095
12	H	0.127
13	H	0.114
14	H	0.127
15	H	0.114
16	H	0.118
17	H	0.143
18	H	0.113
19	H	0.118
20	H	0.143
21	H	0.113

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	-46.689	0.324	0.000
y	0.324	-43.832	0.000
z	0.000	0.000	-45.546

Traceless
	x	y	z
x	-2.001	0.324	0.000
y	0.324	2.285	0.000
z	0.000	0.000	-0.285

Polar
3z²-r²	-0.569
x²-y²	-2.857
xy	0.324
xz	0.000
yz	0.000

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

	x	y	z
x	9.685	-0.489	0.000
y	-0.489	11.706	0.000
z	0.000	0.000	9.752

<r²> (average value of r²) Å²

<r²>	337.377
(<r²>)^1/2	18.368

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

using model chemistry: M06-2X/6-31G**

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: M06-2X/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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