All results from a given calculation for C₉H₂₀ (Nonane)

Energy calculated at B3PW91/6-31G

	hartrees
Energy at 0K	-354.820010
Energy at 298.15K	-354.841697
HF Energy	-354.820010
Nuclear repulsion energy	443.154388

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 B3PW91/6-31G

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	3132	2999	53.17
2	A1	3045	2916	27.72
3	A1	3038	2909	223.13
4	A1	3030	2902	9.36
5	A1	3020	2893	1.11
6	A1	3019	2891	0.59
7	A1	1558	1492	16.35
8	A1	1548	1483	1.60
9	A1	1538	1473	0.12
10	A1	1533	1468	0.03
11	A1	1529	1464	0.00
12	A1	1456	1394	4.50
13	A1	1419	1359	0.74
14	A1	1399	1340	0.15
15	A1	1327	1271	0.02
16	A1	1177	1127	1.32
17	A1	1104	1057	0.47
18	A1	1064	1019	0.33
19	A1	1041	997	0.53
20	A1	916	878	1.52
21	A1	506	485	0.07
22	A1	294	282	0.05
23	A1	244	234	0.01
24	A1	63	60	0.01
25	A2	3128	2996	0.00
26	A2	3088	2958	0.00
27	A2	3066	2936	0.00
28	A2	3049	2920	0.00
29	A2	1542	1477	0.00
30	A2	1364	1306	0.00
31	A2	1345	1289	0.00
32	A2	1332	1276	0.00
33	A2	1259	1206	0.00
34	A2	1074	1028	0.00
35	A2	938	898	0.00
36	A2	805	771	0.00
37	A2	755	723	0.00
38	A2	239	229	0.00
39	A2	162	155	0.00
40	A2	101	97	0.00
41	A2	68	65	0.00
42	B1	3128	2996	142.80
43	B1	3098	2967	170.80
44	B1	3078	2947	3.68
45	B1	3056	2927	0.00
46	B1	3046	2917	0.01
47	B1	1542	1477	18.37
48	B1	1360	1303	0.04
49	B1	1353	1296	0.83
50	B1	1297	1242	0.00
51	B1	1237	1184	0.16
52	B1	1012	969	0.88
53	B1	865	829	1.62
54	B1	769	736	2.38
55	B1	752	720	10.30
56	B1	239	229	0.00
57	B1	157	150	0.00
58	B1	119	114	0.00
59	B1	45	43	0.00
60	B2	3132	2999	36.34
61	B2	3045	2916	54.76
62	B2	3036	2907	0.14
63	B2	3024	2896	0.09
64	B2	3018	2891	0.00
65	B2	1554	1488	0.87
66	B2	1542	1477	2.75
67	B2	1534	1469	0.97
68	B2	1529	1464	0.02
69	B2	1456	1394	5.20
70	B2	1418	1358	0.77
71	B2	1412	1352	1.06
72	B2	1367	1309	0.55
73	B2	1283	1228	0.43
74	B2	1136	1088	13.77
75	B2	1101	1055	0.11
76	B2	1092	1045	0.14
77	B2	1017	974	0.09
78	B2	921	882	3.66
79	B2	464	444	0.11
80	B2	403	386	0.03
81	B2	162	155	0.00

Unscaled Zero Point Vibrational Energy (zpe) 61052.8 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 58470.3 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 B3PW91/6-31G

A	B	C
0.31060	0.01146	0.01126

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

Geometric Data calculated at B3PW91/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.361
C2	0.000	1.283	-0.481
C3	0.000	-1.283	-0.481
C4	0.000	2.565	0.362
C5	0.000	-2.565	0.362
C6	0.000	3.849	-0.479
C7	0.000	-3.849	-0.479
C8	0.000	5.124	0.370
C9	0.000	-5.124	0.370
H10	0.880	0.000	1.023
H11	-0.880	0.000	1.023
H12	0.880	1.283	-1.142
H13	-0.880	1.283	-1.142
H14	-0.880	-1.283	-1.142
H15	0.880	-1.283	-1.142
H16	0.880	2.566	1.023
H17	-0.880	2.566	1.023
H18	-0.880	-2.566	1.023
H19	0.880	-2.566	1.023
H20	-0.879	3.847	-1.140
H21	0.879	3.847	-1.140
H22	0.879	-3.847	-1.140
H23	-0.879	-3.847	-1.140
H24	0.000	6.024	-0.256
H25	-0.885	5.167	1.017
H26	0.885	5.167	1.017
H27	0.000	-6.024	-0.256
H28	0.885	-5.167	1.017
H29	-0.885	-5.167	1.017

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		1.5346	1.5346	2.5655	2.5655	3.9401	3.9401	5.1243	5.1243	1.1009	1.1009	2.1636	2.1636	2.1636	2.1636	2.7925	2.7925	2.7925	2.7925	4.2226	4.2226	4.2226	4.2226	6.0556	5.2826	5.2826	6.0556	5.2826	5.2826
C2	1.5346		2.5660	1.5345	3.9396	2.5664	5.1324	3.9345	6.4636	2.1636	2.1636	1.1010	1.1010	2.7923	2.7923	2.1642	2.1642	4.2253	4.2253	2.7901	2.7901	5.2468	5.2468	4.7464	4.2554	4.2554	7.3105	6.6800	6.6800
C3	1.5346	2.5660		3.9396	1.5345	5.1324	2.5664	6.4636	3.9345	2.1636	2.1636	2.7923	2.7923	1.1010	1.1010	4.2253	4.2253	2.1642	2.1642	5.2468	5.2468	2.7901	2.7901	7.3105	6.6800	6.6800	4.7464	4.2554	4.2554
C4	2.5655	1.5345	3.9396		5.1310	1.5350	6.4698	2.5588	7.6898	2.7916	2.7916	2.1636	2.1636	4.2247	4.2247	1.1010	1.1010	5.2485	5.2485	2.1617	2.1617	6.6449	6.6449	3.5133	2.8246	2.8246	8.6117	7.8100	7.8100
C5	2.5655	3.9396	1.5345	5.1310		6.4698	1.5350	7.6898	2.5588	2.7916	2.7916	4.2247	4.2247	2.1636	2.1636	5.2485	5.2485	1.1010	1.1010	6.6449	6.6449	2.1617	2.1617	8.6117	7.8100	7.8100	3.5133	2.8246	2.8246
C6	3.9401	2.5664	5.1324	1.5350	6.4698		7.6988	1.5321	9.0139	4.2248	4.2248	2.7928	2.7928	5.2494	5.2494	2.1632	2.1632	6.6478	6.6478	1.1001	1.1001	7.7750	7.7750	2.1862	2.1812	2.1812	9.8760	9.1820	9.1820
C7	3.9401	5.1324	2.5664	6.4698	1.5350	7.6988		9.0139	1.5321	4.2248	4.2248	5.2494	5.2494	2.7928	2.7928	6.6478	6.6478	2.1632	2.1632	7.7750	7.7750	1.1001	1.1001	9.8760	9.1820	9.1820	2.1862	2.1812	2.1812
C8	5.1243	3.9345	6.4636	2.5588	7.6898	1.5321	9.0139		10.2486	5.2401	5.2401	4.2210	4.2210	6.6421	6.6421	2.7830	2.7830	7.7682	7.7682	2.1647	2.1647	9.1404	9.1404	1.0960	1.0971	1.0971	11.1660	10.3491	10.3491
C9	5.1243	6.4636	3.9345	7.6898	2.5588	9.0139	1.5321	10.2486		5.2401	5.2401	6.6421	6.6421	4.2210	4.2210	7.7682	7.7682	2.7830	2.7830	9.1404	9.1404	2.1647	2.1647	11.1660	10.3491	10.3491	1.0960	1.0971	1.0971
H10	1.1009	2.1636	2.1636	2.7916	2.7916	4.2248	4.2248	5.2401	5.2401		1.7603	2.5165	3.0711	3.0711	2.5165	2.5662	3.1119	3.1119	2.5662	4.7515	4.4138	4.4138	4.7515	6.2208	5.4598	5.1665	6.2208	5.1665	5.4598
H11	1.1009	2.1636	2.1636	2.7916	2.7916	4.2248	4.2248	5.2401	5.2401	1.7603		3.0711	2.5165	2.5165	3.0711	3.1119	2.5662	2.5662	3.1119	4.4138	4.7515	4.7515	4.4138	6.2208	5.1665	5.4598	6.2208	5.4598	5.1665
H12	2.1636	1.1010	2.7923	2.1636	4.2247	2.7928	5.2494	4.2210	6.6421	2.5165	3.0711		1.7604	3.1119	2.5662	2.5171	3.0715	4.7545	4.4166	3.1099	2.5643	5.1305	5.4238	4.9028	4.7811	4.4432	7.4132	6.8014	7.0268
H13	2.1636	1.1010	2.7923	2.1636	4.2247	2.7928	5.2494	4.2210	6.6421	3.0711	2.5165	1.7604		2.5662	3.1119	3.0715	2.5171	4.4166	4.7545	2.5643	3.1099	5.4238	5.1305	4.9028	4.4432	4.7811	7.4132	7.0268	6.8014
H14	2.1636	2.7923	1.1010	4.2247	2.1636	5.2494	2.7928	6.6421	4.2210	3.0711	2.5165	3.1119	2.5662		1.7604	4.7545	4.4166	2.5171	3.0715	5.1305	5.4238	3.1099	2.5643	7.4132	6.8014	7.0268	4.9028	4.7811	4.4432
H15	2.1636	2.7923	1.1010	4.2247	2.1636	5.2494	2.7928	6.6421	4.2210	2.5165	3.0711	2.5662	3.1119	1.7604		4.4166	4.7545	3.0715	2.5171	5.4238	5.1305	2.5643	3.1099	7.4132	7.0268	6.8014	4.9028	4.4432	4.7811
H16	2.7925	2.1642	4.2253	1.1010	5.2485	2.1632	6.6478	2.7830	7.7682	2.5662	3.1119	2.5171	3.0715	4.7545	4.4166		1.7602	5.4258	5.1324	3.0690	2.5146	6.7687	6.9937	3.7904	3.1430	2.6003	8.7294	7.7327	7.9317
H17	2.7925	2.1642	4.2253	1.1010	5.2485	2.1632	6.6478	2.7830	7.7682	3.1119	2.5662	3.0715	2.5171	4.4166	4.7545	1.7602		5.1324	5.4258	2.5146	3.0690	6.9937	6.7687	3.7904	2.6003	3.1430	8.7294	7.9317	7.7327
H18	2.7925	4.2253	2.1642	5.2485	1.1010	6.6478	2.1632	7.7682	2.7830	3.1119	2.5662	4.7545	4.4166	2.5171	3.0715	5.4258	5.1324		1.7602	6.7687	6.9937	3.0690	2.5146	8.7294	7.7327	7.9317	3.7904	3.1430	2.6003
H19	2.7925	4.2253	2.1642	5.2485	1.1010	6.6478	2.1632	7.7682	2.7830	2.5662	3.1119	4.4166	4.7545	3.0715	2.5171	5.1324	5.4258	1.7602		6.9937	6.7687	2.5146	3.0690	8.7294	7.9317	7.7327	3.7904	2.6003	3.1430
H20	4.2226	2.7901	5.2468	2.1617	6.6449	1.1001	7.7750	2.1647	9.1404	4.7515	4.4138	3.1099	2.5643	5.1305	5.4238	3.0690	2.5146	6.7687	6.9937		1.7587	7.8932	7.6948	2.5088	2.5286	3.0835	9.9500	9.4349	9.2685
H21	4.2226	2.7901	5.2468	2.1617	6.6449	1.1001	7.7750	2.1647	9.1404	4.4138	4.7515	2.5643	3.1099	5.4238	5.1305	2.5146	3.0690	6.9937	6.7687	1.7587		7.6948	7.8932	2.5088	3.0835	2.5286	9.9500	9.2685	9.4349
H22	4.2226	5.2468	2.7901	6.6449	2.1617	7.7750	1.1001	9.1404	2.1647	4.4138	4.7515	5.1305	5.4238	3.1099	2.5643	6.7687	6.9937	3.0690	2.5146	7.8932	7.6948		1.7587	9.9500	9.4349	9.2685	2.5088	2.5286	3.0835
H23	4.2226	5.2468	2.7901	6.6449	2.1617	7.7750	1.1001	9.1404	2.1647	4.7515	4.4138	5.4238	5.1305	2.5643	3.1099	6.9937	6.7687	2.5146	3.0690	7.6948	7.8932	1.7587		9.9500	9.2685	9.4349	2.5088	3.0835	2.5286
H24	6.0556	4.7464	7.3105	3.5133	8.6117	2.1862	9.8760	1.0960	11.1660	6.2208	6.2208	4.9028	4.9028	7.4132	7.4132	3.7904	3.7904	8.7294	8.7294	2.5088	2.5088	9.9500	9.9500		1.7716	1.7716	12.0482	11.2974	11.2974
H25	5.2826	4.2554	6.6800	2.8246	7.8100	2.1812	9.1820	1.0971	10.3491	5.4598	5.1665	4.7811	4.4432	6.8014	7.0268	3.1430	2.6003	7.7327	7.9317	2.5286	3.0835	9.4349	9.2685	1.7716		1.7706	11.2974	10.4836	10.3330
H26	5.2826	4.2554	6.6800	2.8246	7.8100	2.1812	9.1820	1.0971	10.3491	5.1665	5.4598	4.4432	4.7811	7.0268	6.8014	2.6003	3.1430	7.9317	7.7327	3.0835	2.5286	9.2685	9.4349	1.7716	1.7706		11.2974	10.3330	10.4836
H27	6.0556	7.3105	4.7464	8.6117	3.5133	9.8760	2.1862	11.1660	1.0960	6.2208	6.2208	7.4132	7.4132	4.9028	4.9028	8.7294	8.7294	3.7904	3.7904	9.9500	9.9500	2.5088	2.5088	12.0482	11.2974	11.2974		1.7716	1.7716
H28	5.2826	6.6800	4.2554	7.8100	2.8246	9.1820	2.1812	10.3491	1.0971	5.1665	5.4598	6.8014	7.0268	4.7811	4.4432	7.7327	7.9317	3.1430	2.6003	9.4349	9.2685	2.5286	3.0835	11.2974	10.4836	10.3330	1.7716		1.7706
H29	5.2826	6.6800	4.2554	7.8100	2.8246	9.1820	2.1812	10.3491	1.0971	5.4598	5.1665	7.0268	6.8014	4.4432	4.7811	7.9317	7.7327	2.6003	3.1430	9.2685	9.4349	3.0835	2.5286	11.2974	10.3330	10.4836	1.7716	1.7706

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.420		C1	C2	H12	109.251
C1	C2	H13	109.251		C1	C3	C5	113.420
C1	C3	H14	109.251		C1	C3	H15	109.251
C2	C1	C3	113.445		C2	C1	H10	109.246
C2	C1	H11	109.246		C2	C4	C6	113.465
C2	C4	H16	109.296		C2	C4	H17	109.296
C3	C1	H10	109.246		C3	C1	H11	109.246
C3	C5	C7	113.465		C3	C5	H18	109.296
C3	C5	H19	109.296		C4	C2	H12	109.253
C4	C2	H13	109.253		C4	C6	C8	113.085
C4	C6	H20	109.133		C4	C6	H21	109.133
C5	C3	H14	109.253		C5	C3	H15	109.253
C5	C7	C9	113.085		C5	C7	H22	109.133
C5	C7	H23	109.133		C6	C4	H16	109.194
C6	C4	H17	109.194		C6	C8	H24	111.495
C6	C8	H25	111.030		C6	C8	H26	111.030
C7	C5	H14	96.594		C7	C5	H15	96.594
C7	C9	H27	111.495		C7	C9	H28	111.030
C7	C9	H29	111.030		C8	C6	H20	109.556
C8	C6	H21	109.556		C9	C7	H22	109.556
C9	C7	H23	109.556		H10	C1	H11	106.152
H12	C2	H13	106.157		H14	C3	H15	106.157
H16	C4	H17	106.136		H18	C5	H19	106.136
H20	C6	H21	106.140		H22	C7	H23	106.140
H24	C8	H25	107.759		H24	C8	H26	107.759
H25	C8	H26	107.594		H27	C9	H28	107.759
H27	C9	H29	107.759		H28	C9	H29	107.594

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.296
2	C	-0.296
3	C	-0.296
4	C	-0.288
5	C	-0.288
6	C	-0.299
7	C	-0.299
8	C	-0.477
9	C	-0.477
10	H	0.148
11	H	0.148
12	H	0.148
13	H	0.148
14	H	0.148
15	H	0.148
16	H	0.147
17	H	0.147
18	H	0.147
19	H	0.147
20	H	0.151
21	H	0.151
22	H	0.151
23	H	0.151
24	H	0.156
25	H	0.156
26	H	0.156
27	H	0.156
28	H	0.156
29	H	0.156

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	-0.041	0.041
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -60.252 0.000 0.000 y 0.000 -61.968 0.000 z 0.000 0.000 -61.583

Traceless   x y z x 1.523 0.000 0.000 y 0.000 -1.050 0.000 z 0.000 0.000 -0.473

Polar 3z2-r2 -0.945 x2-y2 1.716 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	12.636	0.000	0.000
y	0.000	17.840	0.000
z	0.000	0.000	12.891

<r²> (average value of r²) Ų

<r2>	945.878
(<r2>)1/2	30.755