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 BLYP/6-31G

	hartrees
Energy at 0K	-312.031214
Energy at 298.15K	-312.046513
HF Energy	-312.031214
Nuclear repulsion energy	308.535598

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 BLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3040	3017	64.33
2	A₁	2975	2952	54.38
3	A₁	2963	2940	19.25
4	A₁	2892	2870	94.52
5	A₁	1535	1523	0.60
6	A₁	1515	1504	6.72
7	A₁	1505	1493	0.02
8	A₁	1429	1418	0.11
9	A₁	1410	1399	2.98
10	A₁	1335	1325	0.32
11	A₁	1145	1137	0.06
12	A₁	1025	1017	0.58
13	A₁	916	909	0.86
14	A₁	892	886	20.91
15	A₁	418	415	0.56
16	A₁	304	302	0.18
17	A₁	101	100	0.28
18	A₂	3035	3012	0.00
19	A₂	3006	2983	0.00
20	A₂	2915	2893	0.00
21	A₂	1509	1497	0.00
22	A₂	1302	1292	0.00
23	A₂	1246	1236	0.00
24	A₂	1148	1140	0.00
25	A₂	902	895	0.00
26	A₂	776	770	0.00
27	A₂	231	229	0.00
28	A₂	132	131	0.00
29	A₂	74	73	0.00
30	B₁	3036	3013	170.61
31	B₁	3006	2983	4.39
32	B₁	2916	2894	123.45
33	B₁	1509	1497	13.99
34	B₁	1303	1293	0.00
35	B₁	1248	1239	0.98
36	B₁	1175	1166	3.99
37	B₁	913	906	3.32
38	B₁	777	771	5.39
39	B₁	231	229	0.11
40	B₁	146	145	7.01
41	B₁	52	52	0.51
42	B₂	3040	3017	26.03
43	B₂	2974	2952	4.03
44	B₂	2962	2940	52.09
45	B₂	2880	2858	14.49
46	B₂	1524	1512	5.57
47	B₂	1510	1499	0.03
48	B₂	1502	1490	7.85
49	B₂	1422	1411	5.44
50	B₂	1370	1360	20.30
51	B₂	1317	1307	27.07
52	B₂	1112	1104	2.50
53	B₂	1021	1014	118.65
54	B₂	1017	1009	81.70
55	B₂	882	875	0.37
56	B₂	493	490	5.85
57	B₂	247	245	1.03

Unscaled Zero Point Vibrational Energy (zpe) 41628.3 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 41311.9 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 BLYP/6-31G

A	B	C
0.44294	0.02540	0.02470

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

Geometric Data calculated at BLYP/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.373
C2	0.000	1.231	-0.433
C3	0.000	-1.231	-0.433
C4	0.000	2.423	0.537
C5	0.000	-2.423	0.537
C6	0.000	3.787	-0.196
C7	0.000	-3.787	-0.196
H8	0.897	1.256	-1.089
H9	-0.897	1.256	-1.089
H10	-0.897	-1.256	-1.089
H11	0.897	-1.256	-1.089
H12	0.886	2.340	1.192
H13	-0.886	2.340	1.192
H14	-0.886	-2.340	1.192
H15	0.886	-2.340	1.192
H16	0.000	4.621	0.526
H17	-0.892	3.900	-0.838
H18	0.892	3.900	-0.838
H19	0.000	-4.621	0.526
H20	0.892	-3.900	-0.838
H21	-0.892	-3.900	-0.838

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		1.4712	1.4712	2.4281	2.4281	3.8296	3.8296	2.1262	2.1262	2.1262	2.1262	2.6331	2.6331	2.6331	2.6331	4.6234	4.1798	4.1798	4.6234	4.1798	4.1798
C2	1.4712		2.4613	1.5369	3.7798	2.5673	5.0233	1.1116	1.1116	2.7237	2.7237	2.1579	2.1579	4.0221	4.0221	3.5232	2.8433	2.8433	5.9296	5.2232	5.2232
C3	1.4712	2.4613		3.7798	1.5369	5.0233	2.5673	2.7237	2.7237	1.1116	1.1116	4.0221	4.0221	2.1579	2.1579	5.9296	5.2232	5.2232	3.5232	2.8433	2.8433
C4	2.4281	1.5369	3.7798		4.8451	1.5491	6.2527	2.1934	2.1934	4.1210	4.1210	1.1049	1.1049	4.8887	4.8887	2.1983	2.2067	2.2067	7.0434	6.5314	6.5314
C5	2.4281	3.7798	1.5369	4.8451		6.2527	1.5491	4.1210	4.1210	2.1934	2.1934	4.8887	4.8887	1.1049	1.1049	7.0434	6.5314	6.5314	2.1983	2.2067	2.2067
C6	3.8296	2.5673	5.0233	1.5491	6.2527		7.5741	2.8299	2.8299	5.1995	5.1995	2.1919	2.1919	6.3448	6.3448	1.1030	1.1049	1.1049	8.4388	7.7651	7.7651
C7	3.8296	5.0233	2.5673	6.2527	1.5491	7.5741		5.1995	5.1995	2.8299	2.8299	6.3448	6.3448	2.1919	2.1919	8.4388	7.7651	7.7651	1.1030	1.1049	1.1049
H8	2.1262	1.1116	2.7237	2.1934	4.1210	2.8299	5.1995		1.7933	3.0865	2.5121	2.5258	3.0917	4.6170	4.2589	3.8387	3.2021	2.6557	6.1605	5.1620	5.4632
H9	2.1262	1.1116	2.7237	2.1934	4.1210	2.8299	5.1995	1.7933		2.5121	3.0865	3.0917	2.5258	4.2589	4.6170	3.8387	2.6557	3.2021	6.1605	5.4632	5.1620
H10	2.1262	2.7237	1.1116	4.1210	2.1934	5.1995	2.8299	3.0865	2.5121		1.7933	4.6170	4.2589	2.5258	3.0917	6.1605	5.1620	5.4632	3.8387	3.2021	2.6557
H11	2.1262	2.7237	1.1116	4.1210	2.1934	5.1995	2.8299	2.5121	3.0865	1.7933		4.2589	4.6170	3.0917	2.5258	6.1605	5.4632	5.1620	3.8387	2.6557	3.2021
H12	2.6331	2.1579	4.0221	1.1049	4.8887	2.1919	6.3448	2.5258	3.0917	4.6170	4.2589		1.7728	5.0052	4.6807	2.5356	3.1168	2.5595	7.0489	6.5619	6.7987
H13	2.6331	2.1579	4.0221	1.1049	4.8887	2.1919	6.3448	3.0917	2.5258	4.2589	4.6170	1.7728		4.6807	5.0052	2.5356	2.5595	3.1168	7.0489	6.7987	6.5619
H14	2.6331	4.0221	2.1579	4.8887	1.1049	6.3448	2.1919	4.6170	4.2589	2.5258	3.0917	5.0052	4.6807		1.7728	7.0489	6.5619	6.7987	2.5356	3.1168	2.5595
H15	2.6331	4.0221	2.1579	4.8887	1.1049	6.3448	2.1919	4.2589	4.6170	3.0917	2.5258	4.6807	5.0052	1.7728		7.0489	6.7987	6.5619	2.5356	2.5595	3.1168
H16	4.6234	3.5232	5.9296	2.1983	7.0434	1.1030	8.4388	3.8387	3.8387	6.1605	6.1605	2.5356	2.5356	7.0489	7.0489		1.7822	1.7822	9.2417	8.6752	8.6752
H17	4.1798	2.8433	5.2232	2.2067	6.5314	1.1049	7.7651	3.2021	2.6557	5.1620	5.4632	3.1168	2.5595	6.5619	6.7987	1.7822		1.7845	8.6752	8.0012	7.7997
H18	4.1798	2.8433	5.2232	2.2067	6.5314	1.1049	7.7651	2.6557	3.2021	5.4632	5.1620	2.5595	3.1168	6.7987	6.5619	1.7822	1.7845		8.6752	7.7997	8.0012
H19	4.6234	5.9296	3.5232	7.0434	2.1983	8.4388	1.1030	6.1605	6.1605	3.8387	3.8387	7.0489	7.0489	2.5356	2.5356	9.2417	8.6752	8.6752		1.7822	1.7822
H20	4.1798	5.2232	2.8433	6.5314	2.2067	7.7651	1.1049	5.1620	5.4632	3.2021	2.6557	6.5619	6.7987	3.1168	2.5595	8.6752	8.0012	7.7997	1.7822		1.7845
H21	4.1798	5.2232	2.8433	6.5314	2.2067	7.7651	1.1049	5.4632	5.1620	2.6557	3.2021	6.7987	6.5619	2.5595	3.1168	8.6752	7.7997	8.0012	1.7822	1.7845

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	107.626	O1	C2	H8	110.042
O1	C2	H9	110.042	O1	C3	C5	107.626
O1	C3	H10	110.042	O1	C3	H11	110.042
C2	O1	C3	113.549	C2	C4	C6	112.597
C2	C4	H12	108.435	C2	C4	H13	108.435
C3	C5	C7	112.597	C3	C5	H14	108.435
C3	C5	H15	108.435	C4	C2	H8	110.802
C4	C2	H9	110.802	C4	C6	H16	110.850
C4	C6	H17	111.401	C4	C6	H18	111.401
C5	C3	H10	110.802	C5	C3	H11	110.802
C5	C7	H19	110.850	C5	C7	H20	111.401
C5	C7	H21	111.401	C6	C4	H12	110.238
C6	C4	H13	110.238	C7	C5	H14	110.238
C7	C5	H15	110.238	H8	C2	H9	107.540
H10	C3	H11	107.540	H12	C4	H13	106.697
H14	C5	H15	106.697	H16	C6	H17	107.644
H16	C6	H18	107.644	H17	C6	H18	107.720
H19	C7	H20	107.644	H19	C7	H21	107.644
H20	C7	H21	107.720

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G Charges (e)

Number	Element	Mulliken
1	O	-0.486
2	C	0.012
3	C	0.012
4	C	-0.205
5	C	-0.205
6	C	-0.376
7	C	-0.376
8	H	0.100
9	H	0.100
10	H	0.100
11	H	0.100
12	H	0.125
13	H	0.125
14	H	0.125
15	H	0.125
16	H	0.123
17	H	0.119
18	H	0.119
19	H	0.123
20	H	0.119
21	H	0.119

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	-1.163	1.163
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.321	0.000	0.000
y	0.000	-42.869	0.000
z	0.000	0.000	-47.130

Traceless
	x	y	z
x	-1.322	0.000	0.000
y	0.000	3.856	0.000
z	0.000	0.000	-2.534

Polar
3z²-r²	-5.069
x²-y²	-3.452
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	9.176	0.000	0.000
y	0.000	13.623	0.000
z	0.000	0.000	9.463

<r²> (average value of r²) Å²

<r²>	451.460
(<r²>)^1/2	21.248

Conformer 2 (C2)

Jump to S1C1

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-312.031634
Energy at 298.15K	-312.047133
HF Energy	-312.031634
Nuclear repulsion energy	318.991388

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 BLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3065	3041	9.77
2	A	3033	3010	78.73
3	A	2998	2976	11.06
4	A	2967	2945	2.17
5	A	2960	2937	14.69
6	A	2922	2900	2.84
7	A	2895	2873	101.83
8	A	1527	1515	0.85
9	A	1519	1508	5.61
10	A	1503	1491	7.13
11	A	1490	1479	0.66
12	A	1425	1414	4.63
13	A	1403	1392	0.00
14	A	1372	1362	1.51
15	A	1299	1289	0.45
16	A	1234	1224	0.00
17	A	1153	1144	1.08
18	A	1114	1105	4.37
19	A	1051	1043	2.31
20	A	931	924	1.14
21	A	881	874	7.37
22	A	871	864	6.31
23	A	738	732	1.78
24	A	464	460	0.23
25	A	327	325	0.36
26	A	257	255	0.87
27	A	163	162	0.08
28	A	109	108	0.02
29	A	43	42	0.00
30	B	3064	3041	58.36
31	B	3033	3010	42.28
32	B	2998	2976	45.92
33	B	2967	2944	47.79
34	B	2959	2937	106.35
35	B	2922	2900	111.73
36	B	2884	2862	10.09
37	B	1519	1507	7.00
38	B	1510	1499	4.39
39	B	1501	1490	10.36
40	B	1490	1479	3.22
41	B	1415	1404	9.36
42	B	1371	1361	9.94
43	B	1354	1344	51.54
44	B	1290	1281	0.02
45	B	1237	1228	3.98
46	B	1158	1150	3.26
47	B	1101	1093	0.84
48	B	1052	1044	50.20
49	B	976	969	152.08
50	B	931	924	2.98
51	B	854	847	0.31
52	B	788	782	2.55
53	B	484	480	1.21
54	B	320	318	0.90
55	B	215	213	2.76
56	B	162	160	5.87
57	B	69	68	2.10

Unscaled Zero Point Vibrational Energy (zpe) 41667.8 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 41351.2 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 BLYP/6-31G

A	B	C
0.17312	0.03556	0.03399

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

Geometric Data calculated at BLYP/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.104
C2	0.037	1.232	0.912
C3	-0.037	-1.232	0.912
C4	0.000	2.429	-0.052
C5	0.000	-2.429	-0.052
C6	-1.307	2.509	-0.877
C7	1.307	-2.509	-0.877
H8	-0.834	1.255	1.602
H9	0.960	1.247	1.529
H10	0.834	-1.255	1.602
H11	-0.960	-1.247	1.529
H12	0.870	2.355	-0.731
H13	0.135	3.353	0.542
H14	-0.870	-2.355	-0.731
H15	-0.135	-3.353	0.542
H16	-1.283	3.360	-1.579
H17	-1.450	1.583	-1.456
H18	-2.185	2.638	-0.218
H19	1.283	-3.360	-1.579
H20	1.450	-1.583	-1.456
H21	2.185	-2.638	-0.218

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		1.4735	1.4735	2.4338	2.4338	2.9946	2.9946	2.1249	2.1232	2.1249	2.1232	2.6456	3.3839	2.6456	3.3839	3.9714	2.6537	3.4408	3.9714	2.6537	3.4408
C2	1.4735		2.4647	1.5377	3.7857	2.5772	4.3369	1.1115	1.1105	2.7013	2.7423	2.1572	2.1552	4.0479	4.6027	3.5328	2.8183	2.8628	5.3708	3.9402	4.5682
C3	1.4735	2.4647		3.7857	1.5377	4.3369	2.5772	2.7013	2.7423	1.1115	1.1105	4.0479	4.6027	2.1572	2.1552	5.3708	3.9402	4.5682	3.5328	2.8183	2.8628
C4	2.4338	1.5377	3.7857		4.8575	1.5480	5.1740	2.1932	2.1957	4.1239	4.1153	1.1054	1.1071	4.9091	5.8136	2.2011	2.1882	2.2015	6.1229	4.4905	5.5206
C5	2.4338	3.7857	1.5377	4.8575		5.1740	1.5480	4.1239	4.1153	2.1932	2.1957	4.9091	5.8136	1.1054	1.1071	6.1229	4.4905	5.5206	2.2011	2.1882	2.2015
C6	2.9946	2.5772	4.3369	1.5480	5.1740		5.6581	2.8186	3.5394	4.9904	4.4744	2.1873	2.1925	4.8856	6.1441	1.1035	1.1013	1.1054	6.4537	4.9678	6.2549
C7	2.9946	4.3369	2.5772	5.1740	1.5480	5.6581		4.9904	4.4744	2.8186	3.5394	4.8856	6.1441	2.1873	2.1925	6.4537	4.9678	6.2549	1.1035	1.1013	1.1054
H8	2.1249	1.1115	2.7013	2.1932	4.1239	2.8186	4.9904		1.7954	3.0141	2.5067	3.0909	2.5416	4.2987	4.7800	3.8411	3.1368	2.6558	5.9923	4.7564	5.2525
H9	2.1232	1.1105	2.7423	2.1957	4.1153	3.5394	4.4744	1.7954		2.5067	3.1476	2.5188	2.4679	4.6293	4.8302	4.3774	3.8516	3.8580	5.5673	4.1424	4.4328
H10	2.1249	2.7013	1.1115	4.1239	2.1932	4.9904	2.8186	3.0141	2.5067		1.7954	4.2987	4.7800	3.0909	2.5416	5.9923	4.7564	5.2525	3.8411	3.1368	2.6558
H11	2.1232	2.7423	1.1105	4.1153	2.1957	4.4744	3.5394	2.5067	3.1476	1.7954		4.6293	4.8302	2.5188	2.4679	5.5673	4.1424	4.4328	4.3774	3.8516	3.8580
H12	2.6456	2.1572	4.0479	1.1054	4.9091	2.1873	4.8856	3.0909	2.5188	4.2987	4.6293		1.7769	5.0206	5.9335	2.5229	2.5501	3.1105	5.7925	4.0456	5.1888
H13	3.3839	2.1552	4.6027	1.1071	5.8136	2.1925	6.1441	2.5416	2.4679	4.7800	4.8302	1.7769		5.9335	6.7110	2.5515	3.1043	2.5437	7.1334	5.4848	6.3777
H14	2.6456	4.0479	2.1572	4.9091	1.1054	4.8856	2.1873	4.2987	4.6293	3.0909	2.5188	5.0206	5.9335		1.7769	5.7925	4.0456	5.1888	2.5229	2.5501	3.1105
H15	3.3839	4.6027	2.1552	5.8136	1.1071	6.1441	2.1925	4.7800	4.8302	2.5416	2.4679	5.9335	6.7110	1.7769		7.1334	5.4848	6.3777	2.5515	3.1043	2.5437
H16	3.9714	3.5328	5.3708	2.2011	6.1229	1.1035	6.4537	3.8411	4.3774	5.9923	5.5673	2.5229	2.5515	5.7925	7.1334		1.7897	1.7852	7.1938	5.6496	7.0613
H17	2.6537	2.8183	3.9402	2.1882	4.4905	1.1013	4.9678	3.1368	3.8516	4.7564	4.1424	2.5501	3.1043	4.0456	5.4848	1.7897		1.7849	5.6496	4.2931	5.7063
H18	3.4408	2.8628	4.5682	2.2015	5.5206	1.1054	6.2549	2.6558	3.8580	5.2525	4.4328	3.1105	2.5437	5.1888	6.3777	1.7852	1.7849		7.0613	5.7063	6.8513
H19	3.9714	5.3708	3.5328	6.1229	2.2011	6.4537	1.1035	5.9923	5.5673	3.8411	4.3774	5.7925	7.1334	2.5229	2.5515	7.1938	5.6496	7.0613		1.7897	1.7852
H20	2.6537	3.9402	2.8183	4.4905	2.1882	4.9678	1.1013	4.7564	4.1424	3.1368	3.8516	4.0456	5.4848	2.5501	3.1043	5.6496	4.2931	5.7063	1.7897		1.7849
H21	3.4408	4.5682	2.8628	5.5206	2.2015	6.2549	1.1054	5.2525	4.4328	2.6558	3.8580	5.1888	6.3777	3.1105	2.5437	7.0613	5.7063	6.8513	1.7852	1.7849

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	107.831	O1	C2	H8	109.778
O1	C2	H9	109.708	O1	C3	C5	107.831
O1	C3	H10	109.778	O1	C3	H11	109.708
C2	O1	C3	113.509	C2	C4	C6	113.272
C2	C4	H12	108.288	C2	C4	H13	108.043
C3	C5	C7	113.272	C3	C5	H14	108.288
C3	C5	H15	108.043	C4	C2	H8	110.726
C4	C2	H9	110.993	C4	C6	H16	111.116
C4	C6	H17	110.235	C4	C6	H18	111.038
C5	C3	H10	110.726	C5	C3	H11	110.993
C5	C7	H19	111.116	C5	C7	H20	110.235
C5	C7	H21	111.038	C6	C4	H12	109.926
C6	C4	H13	110.228	C7	C5	H14	109.926
C7	C5	H15	110.228	H8	C2	H9	107.805
H10	C3	H11	107.805	H12	C4	H13	106.854
H14	C5	H15	106.854	H16	C6	H17	108.528
H16	C6	H18	107.839	H17	C6	H18	107.976
H19	C7	H20	108.528	H19	C7	H21	107.839
H20	C7	H21	107.976

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G Charges (e)

Number	Element	Mulliken
1	O	-0.481
2	C	0.012
3	C	0.012
4	C	-0.209
5	C	-0.209
6	C	-0.362
7	C	-0.362
8	H	0.100
9	H	0.102
10	H	0.100
11	H	0.102
12	H	0.125
13	H	0.106
14	H	0.125
15	H	0.106
16	H	0.112
17	H	0.145
18	H	0.110
19	H	0.112
20	H	0.145
21	H	0.110

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	1.186	1.186
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.952	0.410	0.000
y	0.410	-43.791	0.000
z	0.000	0.000	-45.592

Traceless
	x	y	z
x	-2.261	0.410	0.000
y	0.410	2.481	0.000
z	0.000	0.000	-0.220

Polar
3z²-r²	-0.441
x²-y²	-3.161
xy	0.410
xz	0.000
yz	0.000

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

	x	y	z
x	9.641	-0.533	0.000
y	-0.533	12.379	0.000
z	0.000	0.000	9.843

<r²> (average value of r²) Å²

<r²>	356.753
(<r²>)^1/2	18.888

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

using model chemistry: BLYP/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: BLYP/6-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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