All results from a given calculation for C₉H₂₀ (Nonane)

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-355.043474
Energy at 298.15K
HF Energy	-355.043474
Nuclear repulsion energy	446.199326

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)	Raman Act (Å4/u)	Dep P	Dep U
1	A1	3119	2981	46.46
2	A1	3042	2908	66.28
3	A1	3040	2906	143.98
4	A1	3033	2899	37.84
5	A1	3023	2890	1.49
6	A1	3023	2890	2.04
7	A1	1511	1445	16.74
8	A1	1503	1436	1.17
9	A1	1491	1426	0.34
10	A1	1488	1423	0.00
11	A1	1484	1419	0.03
12	A1	1430	1367	0.14
13	A1	1422	1359	3.96
14	A1	1387	1326	0.00
15	A1	1306	1248	0.00
16	A1	1170	1118	0.66
17	A1	1093	1045	0.52
18	A1	1055	1009	0.41
19	A1	1038	992	0.20
20	A1	907	867	1.07
21	A1	510	488	0.02
22	A1	302	288	0.01
23	A1	246	235	0.00
24	A1	73	70	0.00
25	A2	3112	2975	0.00
26	A2	3081	2946	0.00
27	A2	3063	2929	0.00
28	A2	3046	2912	0.00
29	A2	1508	1441	0.00
30	A2	1359	1299	0.00
31	A2	1342	1283	0.00
32	A2	1320	1262	0.00
33	A2	1238	1183	0.00
34	A2	1064	1017	0.00
35	A2	921	881	0.00
36	A2	782	748	0.00
37	A2	726	694	0.00
38	A2	242	231	0.00
39	A2	160	153	0.00
40	A2	117	112	0.00
41	A2	35i	33i	0.00
42	B1	3112	2976	131.70
43	B1	3087	2952	157.09
44	B1	3073	2938	0.76
45	B1	3053	2919	0.41
46	B1	3043	2910	0.09
47	B1	1508	1441	15.22
48	B1	1355	1296	0.17
49	B1	1346	1286	0.77
50	B1	1281	1224	0.02
51	B1	1210	1157	0.05
52	B1	998	954	0.41
53	B1	845	808	0.79
54	B1	742	709	1.34
55	B1	724	692	6.67
56	B1	239	228	0.01
57	B1	168	161	0.00
58	B1	100	96	0.00
59	B1	61	58	0.00
60	B2	3119	2981	33.31
61	B2	3042	2908	47.72
62	B2	3039	2905	0.17
63	B2	3027	2894	0.04
64	B2	3022	2889	0.01
65	B2	1508	1441	0.60
66	B2	1496	1431	1.27
67	B2	1488	1423	0.96
68	B2	1484	1419	0.00
69	B2	1433	1370	0.03
70	B2	1423	1361	4.02
71	B2	1414	1352	0.04
72	B2	1349	1290	0.67
73	B2	1260	1205	0.36
74	B2	1123	1073	4.53
75	B2	1091	1043	0.02
76	B2	1081	1033	0.00
77	B2	1015	970	0.12
78	B2	911	871	2.48
79	B2	469	448	0.09
80	B2	407	390	0.04
81	B2	170	162	0.00

Unscaled Zero Point Vibrational Energy (zpe) 60528.2 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 57865.0 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 wB97X-D/cc-pVTZ

A	B	C
0.31320	0.01164	0.01143

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)
C1	0.000	0.000	0.354
C2	0.000	1.274	-0.482
C3	0.000	-1.274	-0.482
C4	0.000	2.545	0.356
C5	0.000	-2.545	0.356
C6	0.000	3.822	-0.476
C7	0.000	-3.822	-0.476
C8	0.000	5.085	0.376
C9	0.000	-5.085	0.376
H10	0.874	0.000	1.013
H11	-0.874	0.000	1.013
H12	0.875	1.274	-1.140
H13	-0.875	1.274	-1.140
H14	-0.875	-1.274	-1.140
H15	0.875	-1.274	-1.140
H16	0.874	2.545	1.015
H17	-0.874	2.545	1.015
H18	-0.874	-2.545	1.015
H19	0.874	-2.545	1.015
H20	-0.874	3.822	-1.134
H21	0.874	3.822	-1.134
H22	0.874	-3.822	-1.134
H23	-0.874	-3.822	-1.134
H24	0.000	5.985	-0.240
H25	-0.880	5.120	1.020
H26	0.880	5.120	1.020
H27	0.000	-5.985	-0.240
H28	0.880	-5.120	1.020
H29	-0.880	-5.120	1.020

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		1.5235	1.5235	2.5454	2.5454	3.9110	3.9110	5.0847	5.0847	1.0948	1.0948	2.1499	2.1499	2.1499	2.1499	2.7708	2.7708	2.7708	2.7708	4.1933	4.1933	4.1933	4.1933	6.0139	5.2379	5.2379	6.0139	5.2379	5.2379
C2	1.5235		2.5472	1.5234	3.9100	2.5483	5.0954	3.9063	6.4158	2.1496	2.1496	1.0948	1.0948	2.7730	2.7730	2.1500	2.1500	4.1935	4.1935	2.7717	2.7717	5.2108	5.2108	4.7172	4.2223	4.2223	7.2622	6.6266	6.6266
C3	1.5235	2.5472		3.9100	1.5234	5.0954	2.5483	6.4158	3.9063	2.1496	2.1496	2.7730	2.7730	1.0948	1.0948	4.1935	4.1935	2.1500	2.1500	5.2108	5.2108	2.7717	2.7717	7.2622	6.6266	6.6266	4.7172	4.2223	4.2223
C4	2.5454	1.5234	3.9100		5.0909	1.5240	6.4215	2.5392	7.6301	2.7703	2.7703	2.1499	2.1499	4.1947	4.1947	1.0949	1.0949	5.2065	5.2065	2.1479	2.1479	6.5975	6.5975	3.4904	2.8009	2.8009	8.5508	7.7445	7.7445
C5	2.5454	3.9100	1.5234	5.0909		6.4215	1.5240	7.6301	2.5392	2.7703	2.7703	4.1947	4.1947	2.1499	2.1499	5.2065	5.2065	1.0949	1.0949	6.5975	6.5975	2.1479	2.1479	8.5508	7.7445	7.7445	3.4904	2.8009	2.8009
C6	3.9110	2.5483	5.0954	1.5240	6.4215		7.6437	1.5232	8.9471	4.1938	4.1938	2.7743	2.7743	5.2130	5.2130	2.1496	2.1496	6.5971	6.5971	1.0936	1.0936	7.7216	7.7216	2.1756	2.1678	2.1678	9.8093	9.1090	9.1090
C7	3.9110	5.0954	2.5483	6.4215	1.5240	7.6437		8.9471	1.5232	4.1938	4.1938	5.2130	5.2130	2.7743	2.7743	6.5971	6.5971	2.1496	2.1496	7.7216	7.7216	1.0936	1.0936	9.8093	9.1090	9.1090	2.1756	2.1678	2.1678
C8	5.0847	3.9063	6.4158	2.5392	7.6301	1.5232	8.9471		10.1692	5.1985	5.1985	4.1932	4.1932	6.5953	6.5953	2.7614	2.7614	7.7058	7.7058	2.1531	2.1531	9.0757	9.0757	1.0902	1.0916	1.0916	11.0863	10.2630	10.2630
C9	5.0847	6.4158	3.9063	7.6301	2.5392	8.9471	1.5232	10.1692		5.1985	5.1985	6.5953	6.5953	4.1932	4.1932	7.7058	7.7058	2.7614	2.7614	9.0757	9.0757	2.1531	2.1531	11.0863	10.2630	10.2630	1.0902	1.0916	1.0916
H10	1.0948	2.1496	2.1496	2.7703	2.7703	4.1938	4.1938	5.1985	5.1985		1.7490	2.5019	3.0527	3.0527	2.5019	2.5447	3.0878	3.0878	2.5447	4.7192	4.3833	4.3833	4.7192	6.1764	5.4127	5.1202	6.1764	5.1202	5.4127
H11	1.0948	2.1496	2.1496	2.7703	2.7703	4.1938	4.1938	5.1985	5.1985	1.7490		3.0527	2.5019	2.5019	3.0527	3.0878	2.5447	2.5447	3.0878	4.3833	4.7192	4.7192	4.3833	6.1764	5.1202	5.4127	6.1764	5.4127	5.1202
H12	2.1499	1.0948	2.7730	2.1499	4.1947	2.7743	5.2130	4.1932	6.5953	2.5019	3.0527		1.7492	3.0909	2.5483	2.5023	3.0530	4.7213	4.3853	3.0901	2.5478	5.0961	5.3878	4.8749	4.7476	4.4113	7.3665	6.7495	6.9739
H13	2.1499	1.0948	2.7730	2.1499	4.1947	2.7743	5.2130	4.1932	6.5953	3.0527	2.5019	1.7492		2.5483	3.0909	3.0530	2.5023	4.3853	4.7213	2.5478	3.0901	5.3878	5.0961	4.8749	4.4113	4.7476	7.3665	6.9739	6.7495
H14	2.1499	2.7730	1.0948	4.1947	2.1499	5.2130	2.7743	6.5953	4.1932	3.0527	2.5019	3.0909	2.5483		1.7492	4.7213	4.3853	2.5023	3.0530	5.0961	5.3878	3.0901	2.5478	7.3665	6.7495	6.9739	4.8749	4.7476	4.4113
H15	2.1499	2.7730	1.0948	4.1947	2.1499	5.2130	2.7743	6.5953	4.1932	2.5019	3.0527	2.5483	3.0909	1.7492		4.3853	4.7213	3.0530	2.5023	5.3878	5.0961	2.5478	3.0901	7.3665	6.9739	6.7495	4.8749	4.4113	4.7476
H16	2.7708	2.1500	4.1935	1.0949	5.2065	2.1496	6.5971	2.7614	7.7058	2.5447	3.0878	2.5023	3.0530	4.7213	4.3853		1.7490	5.3815	5.0893	3.0506	2.4998	6.7195	6.9432	3.7647	3.1166	2.5756	8.6653	7.6649	7.8632
H17	2.7708	2.1500	4.1935	1.0949	5.2065	2.1496	6.5971	2.7614	7.7058	3.0878	2.5447	3.0530	2.5023	4.3853	4.7213	1.7490		5.0893	5.3815	2.4998	3.0506	6.9432	6.7195	3.7647	2.5756	3.1166	8.6653	7.8632	7.6649
H18	2.7708	4.1935	2.1500	5.2065	1.0949	6.5971	2.1496	7.7058	2.7614	3.0878	2.5447	4.7213	4.3853	2.5023	3.0530	5.3815	5.0893		1.7490	6.7195	6.9432	3.0506	2.4998	8.6653	7.6649	7.8632	3.7647	3.1166	2.5756
H19	2.7708	4.1935	2.1500	5.2065	1.0949	6.5971	2.1496	7.7058	2.7614	2.5447	3.0878	4.3853	4.7213	3.0530	2.5023	5.0893	5.3815	1.7490		6.9432	6.7195	2.4998	3.0506	8.6653	7.8632	7.6649	3.7647	2.5756	3.1166
H20	4.1933	2.7717	5.2108	2.1479	6.5975	1.0936	7.7216	2.1531	9.0757	4.7192	4.3833	3.0901	2.5478	5.0961	5.3878	3.0506	2.4998	6.7195	6.9432		1.7481	7.8412	7.6439	2.4980	2.5145	3.0661	9.8859	9.3636	9.1978
H21	4.1933	2.7717	5.2108	2.1479	6.5975	1.0936	7.7216	2.1531	9.0757	4.3833	4.7192	2.5478	3.0901	5.3878	5.0961	2.4998	3.0506	6.9432	6.7195	1.7481		7.6439	7.8412	2.4980	3.0661	2.5145	9.8859	9.1978	9.3636
H22	4.1933	5.2108	2.7717	6.5975	2.1479	7.7216	1.0936	9.0757	2.1531	4.3833	4.7192	5.0961	5.3878	3.0901	2.5478	6.7195	6.9432	3.0506	2.4998	7.8412	7.6439		1.7481	9.8859	9.3636	9.1978	2.4980	2.5145	3.0661
H23	4.1933	5.2108	2.7717	6.5975	2.1479	7.7216	1.0936	9.0757	2.1531	4.7192	4.3833	5.3878	5.0961	2.5478	3.0901	6.9432	6.7195	2.4998	3.0506	7.6439	7.8412	1.7481		9.8859	9.1978	9.3636	2.4980	3.0661	2.5145
H24	6.0139	4.7172	7.2622	3.4904	8.5508	2.1756	9.8093	1.0902	11.0863	6.1764	6.1764	4.8749	4.8749	7.3665	7.3665	3.7647	3.7647	8.6653	8.6653	2.4980	2.4980	9.8859	9.8859		1.7632	1.7632	11.9691	11.2106	11.2106
H25	5.2379	4.2223	6.6266	2.8009	7.7445	2.1678	9.1090	1.0916	10.2630	5.4127	5.1202	4.7476	4.4113	6.7495	6.9739	3.1166	2.5756	7.6649	7.8632	2.5145	3.0661	9.3636	9.1978	1.7632		1.7609	11.2106	10.3908	10.2405
H26	5.2379	4.2223	6.6266	2.8009	7.7445	2.1678	9.1090	1.0916	10.2630	5.1202	5.4127	4.4113	4.7476	6.9739	6.7495	2.5756	3.1166	7.8632	7.6649	3.0661	2.5145	9.1978	9.3636	1.7632	1.7609		11.2106	10.2405	10.3908
H27	6.0139	7.2622	4.7172	8.5508	3.4904	9.8093	2.1756	11.0863	1.0902	6.1764	6.1764	7.3665	7.3665	4.8749	4.8749	8.6653	8.6653	3.7647	3.7647	9.8859	9.8859	2.4980	2.4980	11.9691	11.2106	11.2106		1.7632	1.7632
H28	5.2379	6.6266	4.2223	7.7445	2.8009	9.1090	2.1678	10.2630	1.0916	5.1202	5.4127	6.7495	6.9739	4.7476	4.4113	7.6649	7.8632	3.1166	2.5756	9.3636	9.1978	2.5145	3.0661	11.2106	10.3908	10.2405	1.7632		1.7609
H29	5.2379	6.6266	4.2223	7.7445	2.8009	9.1090	2.1678	10.2630	1.0916	5.4127	5.1202	6.9739	6.7495	4.4113	4.7476	7.8632	7.6649	2.5756	3.1166	9.1978	9.3636	3.0661	2.5145	11.2106	10.2405	10.3908	1.7632	1.7609

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.322		C1	C2	H12	109.299
C1	C2	H13	109.299		C1	C3	C5	113.322
C1	C3	H14	109.299		C1	C3	H15	109.299
C2	C1	C3	113.435		C2	C1	H10	109.277
C2	C1	H11	109.277		C2	C4	C6	113.485
C2	C4	H16	109.307		C2	C4	H17	109.307
C3	C1	H10	109.277		C3	C1	H11	109.277
C3	C5	C7	113.485		C3	C5	H18	109.307
C3	C5	H19	109.307		C4	C2	H12	109.306
C4	C2	H13	109.306		C4	C6	C8	112.877
C4	C6	H20	109.174		C4	C6	H21	109.174
C5	C3	H14	109.306		C5	C3	H15	109.306
C5	C7	C9	112.877		C5	C7	H22	109.174
C5	C7	H23	109.174		C6	C4	H16	109.232
C6	C4	H17	109.232		C6	C8	H24	111.635
C6	C8	H25	110.924		C6	C8	H26	110.924
C7	C5	H14	96.593		C7	C5	H15	96.593
C7	C9	H27	111.635		C7	C9	H28	110.924
C7	C9	H29	110.924		C8	C6	H20	109.636
C8	C6	H21	109.636		C9	C7	H22	109.636
C9	C7	H23	109.636		H10	C1	H11	106.031
H12	C2	H13	106.052		H14	C3	H15	106.052
H16	C4	H17	106.007		H18	C5	H19	106.007
H20	C6	H21	106.117		H22	C7	H23	106.117
H24	C8	H25	107.830		H24	C8	H26	107.830
H25	C8	H26	107.526		H27	C9	H28	107.830
H27	C9	H29	107.830		H28	C9	H29	107.526

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.176
2	C	-0.173
3	C	-0.173
4	C	-0.168
5	C	-0.168
6	C	-0.160
7	C	-0.160
8	C	-0.281
9	C	-0.281
10	H	0.088
11	H	0.088
12	H	0.087
13	H	0.087
14	H	0.087
15	H	0.087
16	H	0.086
17	H	0.086
18	H	0.086
19	H	0.086
20	H	0.086
21	H	0.086
22	H	0.086
23	H	0.086
24	H	0.093
25	H	0.084
26	H	0.084
27	H	0.093
28	H	0.084
29	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	-0.083	0.083
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -60.356 0.000 0.000 y 0.000 -63.305 0.000 z 0.000 0.000 -62.585

Traceless   x y z x 2.589 0.000 0.000 y 0.000 -1.835 0.000 z 0.000 0.000 -0.754

Polar 3z2-r2 -1.508 x2-y2 2.950 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	13.901	0.000	0.000
y	0.000	20.652	0.000
z	0.000	0.000	14.808

<r²> (average value of r²) Ų

<r2>	932.908
(<r2>)1/2	30.544