All results from a given calculation for C₉H₂₀ (Nonane)

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-354.723544
Energy at 298.15K	-354.745174
HF Energy	-354.723544
Nuclear repulsion energy	446.557967

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 HSEh1PBE/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	3114	2993	43.55
2	A1	3039	2921	53.47
3	A1	3033	2915	168.45
4	A1	3025	2908	11.43
5	A1	3014	2897	1.97
6	A1	3013	2896	0.30
7	A1	1510	1451	16.44
8	A1	1501	1442	1.10
9	A1	1488	1430	0.14
10	A1	1481	1424	0.00
11	A1	1478	1421	0.00
12	A1	1409	1354	1.13
13	A1	1406	1351	2.89
14	A1	1367	1314	0.02
15	A1	1284	1234	0.00
16	A1	1166	1120	0.60
17	A1	1093	1050	0.58
18	A1	1058	1016	0.36
19	A1	1034	993	0.22
20	A1	906	871	1.20
21	A1	496	477	0.03
22	A1	288	277	0.01
23	A1	243	234	0.00
24	A1	60	58	0.00
25	A2	3108	2987	0.00
26	A2	3072	2953	0.00
27	A2	3053	2934	0.00
28	A2	3036	2917	0.00
29	A2	1492	1434	0.00
30	A2	1340	1288	0.00
31	A2	1325	1273	0.00
32	A2	1304	1254	0.00
33	A2	1228	1180	0.00
34	A2	1043	1003	0.00
35	A2	906	871	0.00
36	A2	777	747	0.00
37	A2	732	704	0.00
38	A2	242	233	0.00
39	A2	167	160	0.00
40	A2	102	98	0.00
41	A2	71	68	0.00
42	B1	3108	2987	116.29
43	B1	3080	2960	149.95
44	B1	3064	2944	1.75
45	B1	3043	2924	0.14
46	B1	3032	2914	0.05
47	B1	1492	1434	15.54
48	B1	1336	1284	0.19
49	B1	1329	1277	0.78
50	B1	1267	1218	0.02
51	B1	1204	1157	0.05
52	B1	980	942	0.43
53	B1	835	802	0.86
54	B1	744	715	1.54
55	B1	732	703	7.81
56	B1	242	233	0.00
57	B1	160	154	0.00
58	B1	122	117	0.00
59	B1	44	43	0.00
60	B2	3114	2993	32.21
61	B2	3039	2920	46.71
62	B2	3031	2913	0.39
63	B2	3018	2901	0.02
64	B2	3012	2895	0.01
65	B2	1506	1448	0.75
66	B2	1494	1436	1.27
67	B2	1483	1425	0.71
68	B2	1478	1420	0.01
69	B2	1410	1356	1.02
70	B2	1405	1350	2.53
71	B2	1395	1341	0.50
72	B2	1327	1276	0.86
73	B2	1239	1191	0.59
74	B2	1114	1071	4.69
75	B2	1091	1049	0.04
76	B2	1082	1040	0.00
77	B2	1018	979	0.11
78	B2	907	872	2.87
79	B2	458	440	0.11
80	B2	395	380	0.02
81	B2	157	151	0.00

Unscaled Zero Point Vibrational Energy (zpe) 60244.8 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 57901.2 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 HSEh1PBE/cc-pVTZ

A	B	C
0.31463	0.01165	0.01145

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.356
C2	0.000	1.272	-0.477
C3	0.000	-1.272	-0.477
C4	0.000	2.544	0.356
C5	0.000	-2.544	0.356
C6	0.000	3.817	-0.475
C7	0.000	-3.817	-0.475
C8	0.000	5.081	0.370
C9	0.000	-5.081	0.370
H10	0.875	0.000	1.017
H11	-0.875	0.000	1.017
H12	0.875	1.272	-1.138
H13	-0.875	1.272	-1.138
H14	-0.875	-1.272	-1.138
H15	0.875	-1.272	-1.138
H16	0.875	2.544	1.017
H17	-0.875	2.544	1.017
H18	-0.875	-2.544	1.017
H19	0.875	-2.544	1.017
H20	-0.874	3.816	-1.135
H21	0.874	3.816	-1.135
H22	0.874	-3.816	-1.135
H23	-0.874	-3.816	-1.135
H24	0.000	5.980	-0.249
H25	-0.881	5.122	1.015
H26	0.881	5.122	1.015
H27	0.000	-5.980	-0.249
H28	0.881	-5.122	1.015
H29	-0.881	-5.122	1.015

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		1.5206	1.5206	2.5439	2.5439	3.9068	3.9068	5.0808	5.0808	1.0963	1.0963	2.1482	2.1482	2.1482	2.1482	2.7708	2.7708	2.7708	2.7708	4.1890	4.1890	4.1890	4.1890	6.0104	5.2393	5.2393	6.0104	5.2393	5.2393
C2	1.5206		2.5445	1.5204	3.9061	2.5452	5.0897	3.9015	6.4092	2.1481	2.1481	1.0963	1.0963	2.7709	2.7709	2.1487	2.1487	4.1912	4.1912	2.7691	2.7691	5.2047	5.2047	4.7131	4.2221	4.2221	7.2557	6.6253	6.6253
C3	1.5206	2.5445		3.9061	1.5204	5.0897	2.5452	6.4092	3.9015	2.1481	2.1481	2.7709	2.7709	1.0963	1.0963	4.1912	4.1912	2.1487	2.1487	5.2047	5.2047	2.7691	2.7691	7.2557	6.6253	6.6253	4.7131	4.2221	4.2221
C4	2.5439	1.5204	3.9061		5.0879	1.5208	6.4155	2.5369	7.6247	2.7700	2.7700	2.1481	2.1481	4.1908	4.1908	1.0964	1.0964	5.2052	5.2052	2.1461	2.1461	6.5907	6.5907	3.4889	2.8033	2.8033	8.5453	7.7449	7.7449
C5	2.5439	3.9061	1.5204	5.0879		6.4155	1.5208	7.6247	2.5369	2.7700	2.7700	4.1908	4.1908	2.1481	2.1481	5.2052	5.2052	1.0964	1.0964	6.5907	6.5907	2.1461	2.1461	8.5453	7.7449	7.7449	3.4889	2.8033	2.8033
C6	3.9068	2.5452	5.0897	1.5208	6.4155		7.6349	1.5196	8.9383	4.1908	4.1908	2.7716	2.7716	5.2069	5.2069	2.1477	2.1477	6.5929	6.5929	1.0952	1.0952	7.7117	7.7117	2.1741	2.1677	2.1677	9.7999	9.1059	9.1059
C7	3.9068	5.0897	2.5452	6.4155	1.5208	7.6349		8.9383	1.5196	4.1908	4.1908	5.2069	5.2069	2.7716	2.7716	6.5929	6.5929	2.1477	2.1477	7.7117	7.7117	1.0952	1.0952	9.7999	9.1059	9.1059	2.1741	2.1677	2.1677
C8	5.0808	3.9015	6.4092	2.5369	7.6247	1.5196	8.9383		10.1616	5.1960	5.1960	4.1882	4.1882	6.5880	6.5880	2.7600	2.7600	7.7026	7.7026	2.1509	2.1509	9.0654	9.0654	1.0915	1.0928	1.0928	11.0779	10.2615	10.2615
C9	5.0808	6.4092	3.9015	7.6247	2.5369	8.9383	1.5196	10.1616		5.1960	5.1960	6.5880	6.5880	4.1882	4.1882	7.7026	7.7026	2.7600	2.7600	9.0654	9.0654	2.1509	2.1509	11.0779	10.2615	10.2615	1.0915	1.0928	1.0928
H10	1.0963	2.1481	2.1481	2.7700	2.7700	4.1908	4.1908	5.1960	5.1960		1.7495	2.5020	3.0530	3.0530	2.5020	2.5445	3.0879	3.0879	2.5445	4.7169	4.3806	4.3806	4.7169	6.1746	5.4150	5.1225	6.1746	5.1225	5.4150
H11	1.0963	2.1481	2.1481	2.7700	2.7700	4.1908	4.1908	5.1960	5.1960	1.7495		3.0530	2.5020	2.5020	3.0530	3.0879	2.5445	2.5445	3.0879	4.3806	4.7169	4.7169	4.3806	6.1746	5.1225	5.4150	6.1746	5.4150	5.1225
H12	2.1482	1.0963	2.7709	2.1481	4.1908	2.7716	5.2069	4.1882	6.5880	2.5020	3.0530		1.7497	3.0884	2.5450	2.5025	3.0534	4.7196	4.3833	3.0870	2.5436	5.0886	5.3808	4.8697	4.7475	4.4110	7.3587	6.7476	6.9722
H13	2.1482	1.0963	2.7709	2.1481	4.1908	2.7716	5.2069	4.1882	6.5880	3.0530	2.5020	1.7497		2.5450	3.0884	3.0534	2.5025	4.3833	4.7196	2.5436	3.0870	5.3808	5.0886	4.8697	4.4110	4.7475	7.3587	6.9722	6.7476
H14	2.1482	2.7709	1.0963	4.1908	2.1481	5.2069	2.7716	6.5880	4.1882	3.0530	2.5020	3.0884	2.5450		1.7497	4.7196	4.3833	2.5025	3.0534	5.0886	5.3808	3.0870	2.5436	7.3587	6.7476	6.9722	4.8697	4.7475	4.4110
H15	2.1482	2.7709	1.0963	4.1908	2.1481	5.2069	2.7716	6.5880	4.1882	2.5020	3.0530	2.5450	3.0884	1.7497		4.3833	4.7196	3.0534	2.5025	5.3808	5.0886	2.5436	3.0870	7.3587	6.9722	6.7476	4.8697	4.4110	4.7475
H16	2.7708	2.1487	4.1912	1.0964	5.2052	2.1477	6.5929	2.7600	7.7026	2.5445	3.0879	2.5025	3.0534	4.7196	4.3833		1.7495	5.3813	5.0889	3.0508	2.4996	6.7148	6.9388	3.7645	3.1190	2.5780	8.6622	7.6669	7.8654
H17	2.7708	2.1487	4.1912	1.0964	5.2052	2.1477	6.5929	2.7600	7.7026	3.0879	2.5445	3.0534	2.5025	4.3833	4.7196	1.7495		5.0889	5.3813	2.4996	3.0508	6.9388	6.7148	3.7645	2.5780	3.1190	8.6622	7.8654	7.6669
H18	2.7708	4.1912	2.1487	5.2052	1.0964	6.5929	2.1477	7.7026	2.7600	3.0879	2.5445	4.7196	4.3833	2.5025	3.0534	5.3813	5.0889		1.7495	6.7148	6.9388	3.0508	2.4996	8.6622	7.6669	7.8654	3.7645	3.1190	2.5780
H19	2.7708	4.1912	2.1487	5.2052	1.0964	6.5929	2.1477	7.7026	2.7600	2.5445	3.0879	4.3833	4.7196	3.0534	2.5025	5.0889	5.3813	1.7495		6.9388	6.7148	2.4996	3.0508	8.6622	7.8654	7.6669	3.7645	2.5780	3.1190
H20	4.1890	2.7691	5.2047	2.1461	6.5907	1.0952	7.7117	2.1509	9.0654	4.7169	4.3806	3.0870	2.5436	5.0886	5.3808	3.0508	2.4996	6.7148	6.9388		1.7485	7.8299	7.6322	2.4959	2.5155	3.0672	9.8746	9.3595	9.1934
H21	4.1890	2.7691	5.2047	2.1461	6.5907	1.0952	7.7117	2.1509	9.0654	4.3806	4.7169	2.5436	3.0870	5.3808	5.0886	2.4996	3.0508	6.9388	6.7148	1.7485		7.6322	7.8299	2.4959	3.0672	2.5155	9.8746	9.1934	9.3595
H22	4.1890	5.2047	2.7691	6.5907	2.1461	7.7117	1.0952	9.0654	2.1509	4.3806	4.7169	5.0886	5.3808	3.0870	2.5436	6.7148	6.9388	3.0508	2.4996	7.8299	7.6322		1.7485	9.8746	9.3595	9.1934	2.4959	2.5155	3.0672
H23	4.1890	5.2047	2.7691	6.5907	2.1461	7.7117	1.0952	9.0654	2.1509	4.7169	4.3806	5.3808	5.0886	2.5436	3.0870	6.9388	6.7148	2.4996	3.0508	7.6322	7.8299	1.7485		9.8746	9.1934	9.3595	2.4959	3.0672	2.5155
H24	6.0104	4.7131	7.2557	3.4889	8.5453	2.1741	9.7999	1.0915	11.0779	6.1746	6.1746	4.8697	4.8697	7.3587	7.3587	3.7645	3.7645	8.6622	8.6622	2.4959	2.4959	9.8746	9.8746		1.7634	1.7634	11.9597	11.2087	11.2087
H25	5.2393	4.2221	6.6253	2.8033	7.7449	2.1677	9.1059	1.0928	10.2615	5.4150	5.1225	4.7475	4.4110	6.7476	6.9722	3.1190	2.5780	7.6669	7.8654	2.5155	3.0672	9.3595	9.1934	1.7634		1.7617	11.2087	10.3953	10.2449
H26	5.2393	4.2221	6.6253	2.8033	7.7449	2.1677	9.1059	1.0928	10.2615	5.1225	5.4150	4.4110	4.7475	6.9722	6.7476	2.5780	3.1190	7.8654	7.6669	3.0672	2.5155	9.1934	9.3595	1.7634	1.7617		11.2087	10.2449	10.3953
H27	6.0104	7.2557	4.7131	8.5453	3.4889	9.7999	2.1741	11.0779	1.0915	6.1746	6.1746	7.3587	7.3587	4.8697	4.8697	8.6622	8.6622	3.7645	3.7645	9.8746	9.8746	2.4959	2.4959	11.9597	11.2087	11.2087		1.7634	1.7634
H28	5.2393	6.6253	4.2221	7.7449	2.8033	9.1059	2.1677	10.2615	1.0928	5.1225	5.4150	6.7476	6.9722	4.7475	4.4110	7.6669	7.8654	3.1190	2.5780	9.3595	9.1934	2.5155	3.0672	11.2087	10.3953	10.2449	1.7634		1.7617
H29	5.2393	6.6253	4.2221	7.7449	2.8033	9.1059	2.1677	10.2615	1.0928	5.4150	5.1225	6.9722	6.7476	4.4110	4.7475	7.8654	7.6669	2.5780	3.1190	9.1934	9.3595	3.0672	2.5155	11.2087	10.2449	10.3953	1.7634	1.7617

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.558		C1	C2	H12	109.281
C1	C2	H13	109.281		C1	C3	C5	113.558
C1	C3	H14	109.281		C1	C3	H15	109.281
C2	C1	C3	113.590		C2	C1	H10	109.275
C2	C1	H11	109.275		C2	C4	C6	113.630
C2	C4	H16	109.321		C2	C4	H17	109.321
C3	C1	H10	109.275		C3	C1	H11	109.275
C3	C5	C7	113.630		C3	C5	H18	109.321
C3	C5	H19	109.321		C4	C2	H12	109.280
C4	C2	H13	109.280		C4	C6	C8	113.105
C4	C6	H20	109.159		C4	C6	H21	109.159
C5	C3	H14	109.280		C5	C3	H15	109.280
C5	C7	C9	113.105		C5	C7	H22	109.159
C5	C7	H23	109.159		C6	C4	H16	109.216
C6	C4	H17	109.216		C6	C8	H24	111.691
C6	C8	H25	111.096		C6	C8	H26	111.096
C7	C5	H14	96.632		C7	C5	H15	96.632
C7	C9	H27	111.691		C7	C9	H28	111.096
C7	C9	H29	111.096		C8	C6	H20	109.620
C8	C6	H21	109.620		C9	C7	H22	109.620
C9	C7	H23	109.620		H10	C1	H11	105.863
H12	C2	H13	105.875		H14	C3	H15	105.875
H16	C4	H17	105.844		H18	C5	H19	105.844
H20	C6	H21	105.925		H22	C7	H23	105.925
H24	C8	H25	107.669		H24	C8	H26	107.669
H25	C8	H26	107.423		H27	C9	H28	107.669
H27	C9	H29	107.669		H28	C9	H29	107.423

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.159
2	C	-0.156
3	C	-0.156
4	C	-0.149
5	C	-0.149
6	C	-0.160
7	C	-0.160
8	C	-0.301
9	C	-0.301
10	H	0.080
11	H	0.080
12	H	0.080
13	H	0.080
14	H	0.080
15	H	0.080
16	H	0.079
17	H	0.079
18	H	0.079
19	H	0.079
20	H	0.084
21	H	0.084
22	H	0.084
23	H	0.084
24	H	0.099
25	H	0.091
26	H	0.091
27	H	0.099
28	H	0.091
29	H	0.091

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 -60.530 0.000 0.000 y 0.000 -63.609 0.000 z 0.000 0.000 -62.727

Traceless   x y z x 2.638 0.000 0.000 y 0.000 -1.980 0.000 z 0.000 0.000 -0.658

Polar 3z2-r2 -1.316 x2-y2 3.078 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	13.917	0.000	0.000
y	0.000	21.123	0.000
z	0.000	0.000	14.856

<r²> (average value of r²) Ų

<r2>	931.691
(<r2>)1/2	30.524