All results from a given calculation for C₉H₂₀ (Nonane)

Energy calculated at wB97X-D/SDD

	hartrees
Energy at 0K	-354.870680
Energy at 298.15K	-354.892286
HF Energy	-354.870680
Nuclear repulsion energy	442.709005

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/SDD

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A1	3152	3152	75.90
2	A1	3059	3059	132.53
3	A1	3053	3053	192.62
4	A1	3050	3050	8.42
5	A1	3044	3044	0.05
6	A1	3043	3043	1.63
7	A1	1543	1543	37.93
8	A1	1537	1537	1.05
9	A1	1530	1530	0.13
10	A1	1526	1526	0.00
11	A1	1522	1522	0.00
12	A1	1452	1452	9.59
13	A1	1435	1435	0.46
14	A1	1401	1401	0.02
15	A1	1325	1325	0.20
16	A1	1180	1180	2.09
17	A1	1120	1120	0.67
18	A1	1078	1078	0.53
19	A1	1048	1048	0.75
20	A1	920	920	2.58
21	A1	510	510	0.08
22	A1	300	300	0.09
23	A1	244	244	0.01
24	A1	68	68	0.01
25	A2	3151	3151	0.00
26	A2	3120	3120	0.00
27	A2	3099	3099	0.00
28	A2	3081	3081	0.00
29	A2	1538	1538	0.00
30	A2	1360	1360	0.00
31	A2	1338	1338	0.00
32	A2	1326	1326	0.00
33	A2	1253	1253	0.00
34	A2	1071	1071	0.00
35	A2	938	938	0.00
36	A2	803	803	0.00
37	A2	748	748	0.00
38	A2	236	236	0.00
39	A2	151	151	0.00
40	A2	106	106	0.00
41	A2	41	41	0.00
42	B1	3151	3151	242.61
43	B1	3129	3129	195.22
44	B1	3110	3110	1.45
45	B1	3089	3089	0.12
46	B1	3077	3077	0.01
47	B1	1538	1538	24.66
48	B1	1356	1356	0.04
49	B1	1346	1346	0.99
50	B1	1290	1290	0.00
51	B1	1229	1229	0.24
52	B1	1010	1010	1.12
53	B1	864	864	1.99
54	B1	763	763	3.56
55	B1	744	744	13.57
56	B1	234	234	0.01
57	B1	155	155	0.00
58	B1	103	103	0.00
59	B1	52	52	0.01
60	B2	3152	3152	49.21
61	B2	3059	3059	8.50
62	B2	3052	3052	58.27
63	B2	3046	3046	2.16
64	B2	3042	3042	0.02
65	B2	1541	1541	1.62
66	B2	1532	1532	4.56
67	B2	1527	1527	0.64
68	B2	1522	1522	0.19
69	B2	1452	1452	14.22
70	B2	1436	1436	0.68
71	B2	1425	1425	0.29
72	B2	1366	1366	0.04
73	B2	1282	1282	7.69
74	B2	1140	1140	17.44
75	B2	1117	1117	0.22
76	B2	1105	1105	0.69
77	B2	1028	1028	0.21
78	B2	925	925	4.88
79	B2	467	467	0.11
80	B2	407	407	0.04
81	B2	167	167	0.00

Unscaled Zero Point Vibrational Energy (zpe) 61262.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 61262.8 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/SDD

A	B	C
0.30814	0.01145	0.01125

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

Geometric Data calculated at wB97X-D/SDD

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.362
C2	0.000	1.284	-0.486
C3	0.000	-1.284	-0.486
C4	0.000	2.566	0.364
C5	0.000	-2.566	0.364
C6	0.000	3.851	-0.483
C7	0.000	-3.851	-0.483
C8	0.000	5.127	0.376
C9	0.000	-5.127	0.376
H10	0.881	0.000	1.021
H11	-0.881	0.000	1.021
H12	0.881	1.284	-1.145
H13	-0.881	1.284	-1.145
H14	-0.881	-1.284	-1.145
H15	0.881	-1.284	-1.145
H16	0.881	2.566	1.022
H17	-0.881	2.566	1.022
H18	-0.881	-2.566	1.022
H19	0.881	-2.566	1.022
H20	-0.880	3.850	-1.141
H21	0.880	3.850	-1.141
H22	0.880	-3.850	-1.141
H23	-0.880	-3.850	-1.141
H24	0.000	6.029	-0.246
H25	-0.886	5.161	1.022
H26	0.886	5.161	1.022
H27	0.000	-6.029	-0.246
H28	0.886	-5.161	1.022
H29	-0.886	-5.161	1.022

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24	H25	H26	H27	H28	H29
C1		1.5386	1.5386	2.5661	2.5661	3.9430	3.9430	5.1269	5.1269	1.0999	1.0999	2.1669	2.1669	2.1669	2.1669	2.7923	2.7923	2.7923	2.7923	4.2259	4.2259	4.2259	4.2259	6.0595	5.2778	5.2778	6.0595	5.2778	5.2778
C2	1.5386		2.5671	1.5386	3.9424	2.5676	5.1347	3.9389	6.4682	2.1667	2.1667	1.0999	1.0999	2.7931	2.7931	2.1672	2.1672	4.2275	4.2275	2.7913	2.7913	5.2496	5.2496	4.7514	4.2536	4.2536	7.3164	6.6776	6.6776
C3	1.5386	2.5671		3.9424	1.5386	5.1347	2.5676	6.4682	3.9389	2.1667	2.1667	2.7931	2.7931	1.0999	1.0999	4.2275	4.2275	2.1672	2.1672	5.2496	5.2496	2.7913	2.7913	7.3164	6.6776	6.6776	4.7514	4.2536	4.2536
C4	2.5661	1.5386	3.9424		5.1323	1.5392	6.4730	2.5608	7.6931	2.7916	2.7916	2.1669	2.1669	4.2277	4.2277	1.0999	1.0999	5.2488	5.2488	2.1651	2.1651	6.6489	6.6489	3.5161	2.8198	2.8198	8.6166	7.8055	7.8055
C5	2.5661	3.9424	1.5386	5.1323		6.4730	1.5392	7.6931	2.5608	2.7916	2.7916	4.2277	4.2277	2.1669	2.1669	5.2488	5.2488	1.0999	1.0999	6.6489	6.6489	2.1651	2.1651	8.6166	7.8055	7.8055	3.5161	2.8198	2.8198
C6	3.9430	2.5676	5.1347	1.5392	6.4730		7.7024	1.5383	9.0192	4.2274	4.2274	2.7936	2.7936	5.2519	5.2519	2.1668	2.1668	6.6503	6.6503	1.0988	1.0988	7.7793	7.7793	2.1906	2.1832	2.1832	9.8829	9.1798	9.1798
C7	3.9430	5.1347	2.5676	6.4730	1.5392	7.7024		9.0192	1.5383	4.2274	4.2274	5.2519	5.2519	2.7936	2.7936	6.6503	6.6503	2.1668	2.1668	7.7793	7.7793	1.0988	1.0988	9.8829	9.1798	9.1798	2.1906	2.1832	2.1832
C8	5.1269	3.9389	6.4682	2.5608	7.6931	1.5383	9.0192		10.2538	5.2419	5.2419	4.2258	4.2258	6.6473	6.6473	2.7841	2.7841	7.7703	7.7703	2.1694	2.1694	9.1468	9.1468	1.0958	1.0967	1.0967	11.1732	10.3461	10.3461
C9	5.1269	6.4682	3.9389	7.6931	2.5608	9.0192	1.5383	10.2538		5.2419	5.2419	6.6473	6.6473	4.2258	4.2258	7.7703	7.7703	2.7841	2.7841	9.1468	9.1468	2.1694	2.1694	11.1732	10.3461	10.3461	1.0958	1.0967	1.0967
H10	1.0999	2.1667	2.1667	2.7916	2.7916	4.2274	4.2274	5.2419	5.2419		1.7618	2.5175	3.0728	3.0728	2.5175	2.5662	3.1127	3.1127	2.5662	4.7539	4.4155	4.4155	4.7539	6.2233	5.4550	5.1610	6.2233	5.1610	5.4550
H11	1.0999	2.1667	2.1667	2.7916	2.7916	4.2274	4.2274	5.2419	5.2419	1.7618		3.0728	2.5175	2.5175	3.0728	3.1127	2.5662	2.5662	3.1127	4.4155	4.7539	4.7539	4.4155	6.2233	5.1610	5.4550	6.2233	5.4550	5.1610
H12	2.1669	1.0999	2.7931	2.1669	4.2277	2.7936	5.2519	4.2258	6.6473	2.5175	3.0728		1.7621	3.1142	2.5678	2.5180	3.0732	4.7564	4.4180	3.1126	2.5663	5.1340	5.4278	4.9090	4.7799	4.4413	7.4203	6.7992	7.0250
H13	2.1669	1.0999	2.7931	2.1669	4.2277	2.7936	5.2519	4.2258	6.6473	3.0728	2.5175	1.7621		2.5678	3.1142	3.0732	2.5180	4.4180	4.7564	2.5663	3.1126	5.4278	5.1340	4.9090	4.4413	4.7799	7.4203	7.0250	6.7992
H14	2.1669	2.7931	1.0999	4.2277	2.1669	5.2519	2.7936	6.6473	4.2258	3.0728	2.5175	3.1142	2.5678		1.7621	4.7564	4.4180	2.5180	3.0732	5.1340	5.4278	3.1126	2.5663	7.4203	6.7992	7.0250	4.9090	4.7799	4.4413
H15	2.1669	2.7931	1.0999	4.2277	2.1669	5.2519	2.7936	6.6473	4.2258	2.5175	3.0728	2.5678	3.1142	1.7621		4.4180	4.7564	3.0732	2.5180	5.4278	5.1340	2.5663	3.1126	7.4203	7.0250	6.7992	4.9090	4.4413	4.7799
H16	2.7923	2.1672	4.2275	1.0999	5.2488	2.1668	6.6503	2.7841	7.7703	2.5662	3.1127	2.5180	3.0732	4.7564	4.4180		1.7618	5.4263	5.1323	3.0709	2.5156	6.7712	6.9965	3.7915	3.1392	2.5948	8.7327	7.7271	7.9265
H17	2.7923	2.1672	4.2275	1.0999	5.2488	2.1668	6.6503	2.7841	7.7703	3.1127	2.5662	3.0732	2.5180	4.4180	4.7564	1.7618		5.1323	5.4263	2.5156	3.0709	6.9965	6.7712	3.7915	2.5948	3.1392	8.7327	7.9265	7.7271
H18	2.7923	4.2275	2.1672	5.2488	1.0999	6.6503	2.1668	7.7703	2.7841	3.1127	2.5662	4.7564	4.4180	2.5180	3.0732	5.4263	5.1323		1.7618	6.7712	6.9965	3.0709	2.5156	8.7327	7.7271	7.9265	3.7915	3.1392	2.5948
H19	2.7923	4.2275	2.1672	5.2488	1.0999	6.6503	2.1668	7.7703	2.7841	2.5662	3.1127	4.4180	4.7564	3.0732	2.5180	5.1323	5.4263	1.7618		6.9965	6.7712	2.5156	3.0709	8.7327	7.9265	7.7271	3.7915	2.5948	3.1392
H20	4.2259	2.7913	5.2496	2.1651	6.6489	1.0988	7.7793	2.1694	9.1468	4.7539	4.4155	3.1126	2.5663	5.1340	5.4278	3.0709	2.5156	6.7712	6.9965		1.7608	7.8991	7.7003	2.5145	2.5289	3.0846	9.9585	9.4338	9.2670
H21	4.2259	2.7913	5.2496	2.1651	6.6489	1.0988	7.7793	2.1694	9.1468	4.4155	4.7539	2.5663	3.1126	5.4278	5.1340	2.5156	3.0709	6.9965	6.7712	1.7608		7.7003	7.8991	2.5145	3.0846	2.5289	9.9585	9.2670	9.4338
H22	4.2259	5.2496	2.7913	6.6489	2.1651	7.7793	1.0988	9.1468	2.1694	4.4155	4.7539	5.1340	5.4278	3.1126	2.5663	6.7712	6.9965	3.0709	2.5156	7.8991	7.7003		1.7608	9.9585	9.4338	9.2670	2.5145	2.5289	3.0846
H23	4.2259	5.2496	2.7913	6.6489	2.1651	7.7793	1.0988	9.1468	2.1694	4.7539	4.4155	5.4278	5.1340	2.5663	3.1126	6.9965	6.7712	2.5156	3.0709	7.7003	7.8991	1.7608		9.9585	9.2670	9.4338	2.5145	3.0846	2.5289
H24	6.0595	4.7514	7.3164	3.5161	8.6166	2.1906	9.8829	1.0958	11.1732	6.2233	6.2233	4.9090	4.9090	7.4203	7.4203	3.7915	3.7915	8.7327	8.7327	2.5145	2.5145	9.9585	9.9585		1.7736	1.7736	12.0578	11.2963	11.2963
H25	5.2778	4.2536	6.6776	2.8198	7.8055	2.1832	9.1798	1.0967	10.3461	5.4550	5.1610	4.7799	4.4413	6.7992	7.0250	3.1392	2.5948	7.7271	7.9265	2.5289	3.0846	9.4338	9.2670	1.7736		1.7717	11.2963	10.4729	10.3219
H26	5.2778	4.2536	6.6776	2.8198	7.8055	2.1832	9.1798	1.0967	10.3461	5.1610	5.4550	4.4413	4.7799	7.0250	6.7992	2.5948	3.1392	7.9265	7.7271	3.0846	2.5289	9.2670	9.4338	1.7736	1.7717		11.2963	10.3219	10.4729
H27	6.0595	7.3164	4.7514	8.6166	3.5161	9.8829	2.1906	11.1732	1.0958	6.2233	6.2233	7.4203	7.4203	4.9090	4.9090	8.7327	8.7327	3.7915	3.7915	9.9585	9.9585	2.5145	2.5145	12.0578	11.2963	11.2963		1.7736	1.7736
H28	5.2778	6.6776	4.2536	7.8055	2.8198	9.1798	2.1832	10.3461	1.0967	5.1610	5.4550	6.7992	7.0250	4.7799	4.4413	7.7271	7.9265	3.1392	2.5948	9.4338	9.2670	2.5289	3.0846	11.2963	10.4729	10.3219	1.7736		1.7717
H29	5.2778	6.6776	4.2536	7.8055	2.8198	9.1798	2.1832	10.3461	1.0967	5.4550	5.1610	7.0250	6.7992	4.4413	4.7799	7.9265	7.7271	2.5948	3.1392	9.2670	9.4338	3.0846	2.5289	11.2963	10.3219	10.4729	1.7736	1.7717

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.008		C1	C2	H12	109.291
C1	C2	H13	109.291		C1	C3	C5	113.008
C1	C3	H14	109.291		C1	C3	H15	109.291
C2	C1	C3	113.071		C2	C1	H10	109.279
C2	C1	H11	109.279		C2	C4	C6	113.077
C2	C4	H16	109.317		C2	C4	H17	109.317
C3	C1	H10	109.279		C3	C1	H11	109.279
C3	C5	C7	113.077		C3	C5	H18	109.317
C3	C5	H19	109.317		C4	C2	H12	109.294
C4	C2	H13	109.294		C4	C6	C8	112.633
C4	C6	H20	109.179		C4	C6	H21	109.179
C5	C3	H14	109.294		C5	C3	H15	109.294
C5	C7	C9	112.633		C5	C7	H22	109.179
C5	C7	H23	109.179		C6	C4	H16	109.244
C6	C4	H17	109.244		C6	C8	H24	111.429
C6	C8	H25	110.777		C6	C8	H26	110.777
C7	C5	H14	96.369		C7	C5	H15	96.369
C7	C9	H27	111.429		C7	C9	H28	110.777
C7	C9	H29	110.777		C8	C6	H20	109.579
C8	C6	H21	109.579		C9	C7	H22	109.579
C9	C7	H23	109.579		H10	C1	H11	106.436
H12	C2	H13	106.451		H14	C3	H15	106.451
H16	C4	H17	106.424		H18	C5	H19	106.424
H20	C6	H21	106.504		H22	C7	H23	106.504
H24	C8	H25	107.984		H24	C8	H26	107.984
H25	C8	H26	107.748		H27	C9	H28	107.984
H27	C9	H29	107.984		H28	C9	H29	107.748

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.347
2	C	-0.343
3	C	-0.343
4	C	-0.329
5	C	-0.329
6	C	-0.330
7	C	-0.330
8	C	-0.653
9	C	-0.653
10	H	0.176
11	H	0.176
12	H	0.175
13	H	0.175
14	H	0.175
15	H	0.175
16	H	0.174
17	H	0.174
18	H	0.174
19	H	0.174
20	H	0.181
21	H	0.181
22	H	0.181
23	H	0.181
24	H	0.203
25	H	0.195
26	H	0.195
27	H	0.203
28	H	0.195
29	H	0.195

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	-0.065	0.065
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -59.093 0.000 0.000 y 0.000 -62.211 0.000 z 0.000 0.000 -61.109

Traceless   x y z x 2.567 0.000 0.000 y 0.000 -2.110 0.000 z 0.000 0.000 -0.457

Polar 3z2-r2 -0.913 x2-y2 3.118 xy 0.000 xz 0.000 yz 0.000

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

	x	y	z
x	12.151	0.000	0.000
y	0.000	17.321	0.000
z	0.000	0.000	12.634

<r²> (average value of r²) Ų

<r2>	946.360
(<r2>)1/2	30.763