All results from a given calculation for C₉H₂₀ (Nonane)

Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-354.503279
Energy at 298.15K	-354.524588
HF Energy	-354.503279
Nuclear repulsion energy	441.832887

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 PBEPBEultrafine/cc-pVDZ

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	3048	3030	37.84
2	A1	2963	2946	27.29
3	A1	2951	2934	179.69
4	A1	2943	2926	36.39
5	A1	2935	2918	1.14
6	A1	2933	2916	2.18
7	A1	1437	1428	7.30
8	A1	1429	1421	0.70
9	A1	1415	1407	0.14
10	A1	1410	1402	0.00
11	A1	1406	1397	0.01
12	A1	1351	1343	0.09
13	A1	1348	1340	1.47
14	A1	1309	1301	0.02
15	A1	1227	1220	0.00
16	A1	1123	1117	0.65
17	A1	1066	1059	0.64
18	A1	1034	1028	0.35
19	A1	1000	995	0.23
20	A1	881	876	1.32
21	A1	484	481	0.04
22	A1	282	281	0.03
23	A1	237	236	0.00
24	A1	60	60	0.00
25	A2	3039	3022	0.00
26	A2	2996	2978	0.00
27	A2	2977	2960	0.00
28	A2	2961	2944	0.00
29	A2	1420	1412	0.00
30	A2	1285	1277	0.00
31	A2	1268	1261	0.00
32	A2	1251	1244	0.00
33	A2	1174	1168	0.00
34	A2	1001	995	0.00
35	A2	872	867	0.00
36	A2	754	749	0.00
37	A2	719	715	0.00
38	A2	249	248	0.00
39	A2	162	161	0.00
40	A2	98	97	0.00
41	A2	59	59	0.00
42	B1	3039	3022	93.34
43	B1	3002	2984	173.03
44	B1	2988	2970	1.44
45	B1	2968	2950	0.19
46	B1	2958	2941	0.05
47	B1	1420	1412	12.67
48	B1	1280	1273	0.16
49	B1	1275	1268	0.65
50	B1	1214	1207	0.00
51	B1	1152	1145	0.11
52	B1	941	935	0.61
53	B1	806	801	1.10
54	B1	726	722	2.21
55	B1	720	716	7.00
56	B1	249	247	0.00
57	B1	156	155	0.00
58	B1	116	116	0.00
59	B1	39	39	0.00
60	B2	3048	3030	29.71
61	B2	2963	2946	49.53
62	B2	2950	2932	0.02
63	B2	2937	2920	0.01
64	B2	2933	2916	0.02
65	B2	1434	1425	0.59
66	B2	1422	1414	0.63
67	B2	1410	1402	0.70
68	B2	1406	1398	0.03
69	B2	1353	1345	0.00
70	B2	1348	1340	1.70
71	B2	1336	1329	1.35
72	B2	1270	1263	3.16
73	B2	1184	1177	6.81
74	B2	1074	1068	1.79
75	B2	1062	1056	0.08
76	B2	1055	1049	0.05
77	B2	994	988	0.12
78	B2	880	875	2.56
79	B2	446	444	0.10
80	B2	386	384	0.03
81	B2	155	154	0.00

Unscaled Zero Point Vibrational Energy (zpe) 58323.0 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 57984.7 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 PBEPBEultrafine/cc-pVDZ

A	B	C
0.30840	0.01142	0.01123

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.360
C2	0.000	1.285	-0.477
C3	0.000	-1.285	-0.477
C4	0.000	2.570	0.359
C5	0.000	-2.570	0.359
C6	0.000	3.855	-0.478
C7	0.000	-3.855	-0.478
C8	0.000	5.131	0.368
C9	0.000	-5.131	0.368
H10	0.887	0.000	1.034
H11	-0.887	0.000	1.034
H12	0.887	1.284	-1.151
H13	-0.887	1.284	-1.151
H14	-0.887	-1.284	-1.151
H15	0.887	-1.284	-1.151
H16	0.888	2.571	1.033
H17	-0.888	2.571	1.033
H18	-0.888	-2.571	1.033
H19	0.888	-2.571	1.033
H20	-0.887	3.852	-1.150
H21	0.887	3.852	-1.150
H22	0.887	-3.852	-1.150
H23	-0.887	-3.852	-1.150
H24	0.000	6.042	-0.263
H25	-0.894	5.179	1.025
H26	0.894	5.179	1.025
H27	0.000	-6.042	-0.263
H28	0.894	-5.179	1.025
H29	-0.894	-5.179	1.025

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		1.5332	1.5332	2.5697	2.5697	3.9446	3.9446	5.1310	5.1310	1.1142	1.1142	2.1723	2.1723	2.1723	2.1723	2.8016	2.8016	2.8016	2.8016	4.2315	4.2315	4.2315	4.2315	6.0745	5.2978	5.2978	6.0745	5.2978	5.2978
C2	1.5332		2.5694	1.5330	3.9440	2.5699	5.1393	3.9380	6.4710	2.1724	2.1724	1.1142	1.1142	2.8003	2.8003	2.1729	2.1729	4.2346	4.2346	2.7985	2.7985	5.2560	5.2560	4.7626	4.2688	4.2688	7.3303	6.6961	6.6961
C3	1.5332	2.5694		3.9440	1.5330	5.1393	2.5699	6.4710	3.9380	2.1724	2.1724	2.8003	2.8003	1.1142	1.1142	4.2346	4.2346	2.1729	2.1729	5.2560	5.2560	2.7985	2.7985	7.3303	6.6961	6.6961	4.7626	4.2688	4.2688
C4	2.5697	1.5330	3.9440		5.1393	1.5334	6.4786	2.5613	7.7006	2.8010	2.8010	2.1723	2.1723	4.2333	4.2333	1.1144	1.1144	5.2597	5.2597	2.1702	2.1702	6.6560	6.6560	3.5282	2.8377	2.8377	8.6346	7.8287	7.8287
C5	2.5697	3.9440	1.5330	5.1393		6.4786	1.5334	7.7006	2.5613	2.8010	2.8010	4.2333	4.2333	2.1723	2.1723	5.2597	5.2597	1.1144	1.1144	6.6560	6.6560	2.1702	2.1702	8.6346	7.8287	7.8287	3.5282	2.8377	2.8377
C6	3.9446	2.5699	5.1393	1.5334	6.4786		7.7093	1.5310	9.0253	4.2343	4.2343	2.8011	2.8011	5.2584	5.2584	2.1722	2.1722	6.6599	6.6599	1.1133	1.1133	7.7866	7.7866	2.1983	2.1936	2.1936	9.8994	9.2016	9.2016
C7	3.9446	5.1393	2.5699	6.4786	1.5334	7.7093		9.0253	1.5310	4.2343	4.2343	5.2584	5.2584	2.8011	2.8011	6.6599	6.6599	2.1722	2.1722	7.7866	7.7866	1.1133	1.1133	9.8994	9.2016	9.2016	2.1983	2.1936	2.1936
C8	5.1310	3.9380	6.4710	2.5613	7.7006	1.5310	9.0253		10.2619	5.2495	5.2495	4.2296	4.2296	6.6521	6.6521	2.7902	2.7902	7.7811	7.7811	2.1743	2.1743	9.1534	9.1534	1.1088	1.1105	1.1105	11.1913	10.3698	10.3698
C9	5.1310	6.4710	3.9380	7.7006	2.5613	9.0253	1.5310	10.2619		5.2495	5.2495	6.6521	6.6521	4.2296	4.2296	7.7811	7.7811	2.7902	2.7902	9.1534	9.1534	2.1743	2.1743	11.1913	10.3698	10.3698	1.1088	1.1105	1.1105
H10	1.1142	2.1724	2.1724	2.8010	2.8010	4.2343	4.2343	5.2495	5.2495		1.7749	2.5339	3.0936	3.0936	2.5339	2.5707	3.1239	3.1239	2.5707	4.7703	4.4280	4.4280	4.7703	6.2435	5.4770	5.1793	6.2435	5.1793	5.4770
H11	1.1142	2.1724	2.1724	2.8010	2.8010	4.2343	4.2343	5.2495	5.2495	1.7749		3.0936	2.5339	2.5339	3.0936	3.1239	2.5707	2.5707	3.1239	4.4280	4.7703	4.7703	4.4280	6.2435	5.1793	5.4770	6.2435	5.4770	5.1793
H12	2.1723	1.1142	2.8003	2.1723	4.2333	2.8011	5.2584	4.2296	6.6521	2.5339	3.0936		1.7748	3.1223	2.5688	2.5343	3.0941	4.7729	4.4306	3.1211	2.5676	5.1364	5.4343	4.9207	4.8038	4.4614	7.4336	6.8201	7.0488
H13	2.1723	1.1142	2.8003	2.1723	4.2333	2.8011	5.2584	4.2296	6.6521	3.0936	2.5339	1.7748		2.5688	3.1223	3.0941	2.5343	4.4306	4.7729	2.5676	3.1211	5.4343	5.1364	4.9207	4.4614	4.8038	7.4336	7.0488	6.8201
H14	2.1723	2.8003	1.1142	4.2333	2.1723	5.2584	2.8011	6.6521	4.2296	3.0936	2.5339	3.1223	2.5688		1.7748	4.7729	4.4306	2.5343	3.0941	5.1364	5.4343	3.1211	2.5676	7.4336	6.8201	7.0488	4.9207	4.8038	4.4614
H15	2.1723	2.8003	1.1142	4.2333	2.1723	5.2584	2.8011	6.6521	4.2296	2.5339	3.0936	2.5688	3.1223	1.7748		4.4306	4.7729	3.0941	2.5343	5.4343	5.1364	2.5676	3.1211	7.4336	7.0488	6.8201	4.9207	4.4614	4.8038
H16	2.8016	2.1729	4.2346	1.1144	5.2597	2.1722	6.6599	2.7902	7.7811	2.5707	3.1239	2.5343	3.0941	4.7729	4.4306		1.7750	5.4391	5.1414	3.0916	2.5316	6.7836	7.0119	3.8108	3.1588	2.6086	8.7553	7.7500	7.9521
H17	2.8016	2.1729	4.2346	1.1144	5.2597	2.1722	6.6599	2.7902	7.7811	3.1239	2.5707	3.0941	2.5343	4.4306	4.7729	1.7750		5.1414	5.4391	2.5316	3.0916	7.0119	6.7836	3.8108	2.6086	3.1588	8.7553	7.9521	7.7500
H18	2.8016	4.2346	2.1729	5.2597	1.1144	6.6599	2.1722	7.7811	2.7902	3.1239	2.5707	4.7729	4.4306	2.5343	3.0941	5.4391	5.1414		1.7750	6.7836	7.0119	3.0916	2.5316	8.7553	7.7500	7.9521	3.8108	3.1588	2.6086
H19	2.8016	4.2346	2.1729	5.2597	1.1144	6.6599	2.1722	7.7811	2.7902	2.5707	3.1239	4.4306	4.7729	3.0941	2.5343	5.1414	5.4391	1.7750		7.0119	6.7836	2.5316	3.0916	8.7553	7.9521	7.7500	3.8108	2.6086	3.1588
H20	4.2315	2.7985	5.2560	2.1702	6.6560	1.1133	7.7866	2.1743	9.1534	4.7703	4.4280	3.1211	2.5676	5.1364	5.4343	3.0916	2.5316	6.7836	7.0119		1.7741	7.9056	7.7039	2.5242	2.5484	3.1090	9.9736	9.4588	9.2896
H21	4.2315	2.7985	5.2560	2.1702	6.6560	1.1133	7.7866	2.1743	9.1534	4.4280	4.7703	2.5676	3.1211	5.4343	5.1364	2.5316	3.0916	7.0119	6.7836	1.7741		7.7039	7.9056	2.5242	3.1090	2.5484	9.9736	9.2896	9.4588
H22	4.2315	5.2560	2.7985	6.6560	2.1702	7.7866	1.1133	9.1534	2.1743	4.4280	4.7703	5.1364	5.4343	3.1211	2.5676	6.7836	7.0119	3.0916	2.5316	7.9056	7.7039		1.7741	9.9736	9.4588	9.2896	2.5242	2.5484	3.1090
H23	4.2315	5.2560	2.7985	6.6560	2.1702	7.7866	1.1133	9.1534	2.1743	4.7703	4.4280	5.4343	5.1364	2.5676	3.1211	7.0119	6.7836	2.5316	3.0916	7.7039	7.9056	1.7741		9.9736	9.2896	9.4588	2.5242	3.1090	2.5484
H24	6.0745	4.7626	7.3303	3.5282	8.6346	2.1983	9.8994	1.1088	11.1913	6.2435	6.2435	4.9207	4.9207	7.4336	7.4336	3.8108	3.8108	8.7553	8.7553	2.5242	2.5242	9.9736	9.9736		1.7901	1.7901	12.0850	11.3308	11.3308
H25	5.2978	4.2688	6.6961	2.8377	7.8287	2.1936	9.2016	1.1105	10.3698	5.4770	5.1793	4.8038	4.4614	6.8201	7.0488	3.1588	2.6086	7.7500	7.9521	2.5484	3.1090	9.4588	9.2896	1.7901		1.7876	11.3308	10.5117	10.3586
H26	5.2978	4.2688	6.6961	2.8377	7.8287	2.1936	9.2016	1.1105	10.3698	5.1793	5.4770	4.4614	4.8038	7.0488	6.8201	2.6086	3.1588	7.9521	7.7500	3.1090	2.5484	9.2896	9.4588	1.7901	1.7876		11.3308	10.3586	10.5117
H27	6.0745	7.3303	4.7626	8.6346	3.5282	9.8994	2.1983	11.1913	1.1088	6.2435	6.2435	7.4336	7.4336	4.9207	4.9207	8.7553	8.7553	3.8108	3.8108	9.9736	9.9736	2.5242	2.5242	12.0850	11.3308	11.3308		1.7901	1.7901
H28	5.2978	6.6961	4.2688	7.8287	2.8377	9.2016	2.1936	10.3698	1.1105	5.1793	5.4770	6.8201	7.0488	4.8038	4.4614	7.7500	7.9521	3.1588	2.6086	9.4588	9.2896	2.5484	3.1090	11.3308	10.5117	10.3586	1.7901		1.7876
H29	5.2978	6.6961	4.2688	7.8287	2.8377	9.2016	2.1936	10.3698	1.1105	5.4770	5.1793	7.0488	6.8201	4.4614	4.8038	7.9521	7.7500	2.6086	3.1588	9.2896	9.4588	3.1090	2.5484	11.3308	10.3586	10.5117	1.7901	1.7876

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.873		C1	C2	H12	109.258
C1	C2	H13	109.258		C1	C3	C5	113.873
C1	C3	H14	109.258		C1	C3	H15	109.258
C2	C1	C3	113.844		C2	C1	H10	109.270
C2	C1	H11	109.270		C2	C4	C6	113.880
C2	C4	H16	109.303		C2	C4	H17	109.303
C3	C1	H10	109.270		C3	C1	H11	109.270
C3	C5	C7	113.880		C3	C5	H18	109.303
C3	C5	H19	109.303		C4	C2	H12	109.267
C4	C2	H13	109.267		C4	C6	C8	113.406
C4	C6	H20	109.131		C4	C6	H21	109.131
C5	C3	H14	109.267		C5	C3	H15	109.267
C5	C7	C9	113.406		C5	C7	H22	109.131
C5	C7	H23	109.131		C6	C4	H16	109.222
C6	C4	H17	109.222		C6	C8	H24	111.769
C6	C8	H25	111.292		C6	C8	H26	111.292
C7	C5	H14	96.693		C7	C5	H15	96.693
C7	C9	H27	111.769		C7	C9	H28	111.292
C7	C9	H29	111.292		C8	C6	H20	109.616
C8	C6	H21	109.616		C9	C7	H22	109.616
C9	C7	H23	109.616		H10	C1	H11	105.591
H12	C2	H13	105.588		H14	C3	H15	105.588
H16	C4	H17	105.579		H18	C5	H19	105.579
H20	C6	H21	105.648		H22	C7	H23	105.648
H24	C8	H25	107.530		H24	C8	H26	107.530
H25	C8	H26	107.199		H27	C9	H28	107.530
H27	C9	H29	107.530		H28	C9	H29	107.199

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.034
2	C	-0.034
3	C	-0.034
4	C	-0.037
5	C	-0.037
6	C	-0.068
7	C	-0.068
8	C	-0.044
9	C	-0.044
10	H	0.016
11	H	0.016
12	H	0.015
13	H	0.015
14	H	0.015
15	H	0.015
16	H	0.015
17	H	0.015
18	H	0.015
19	H	0.015
20	H	0.019
21	H	0.019
22	H	0.019
23	H	0.019
24	H	0.025
25	H	0.030
26	H	0.030
27	H	0.025
28	H	0.030
29	H	0.030

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	-0.064	0.064
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -61.049 0.000 0.000 y 0.000 -63.063 0.000 z 0.000 0.000 -62.591

Traceless   x y z x 1.779 0.000 0.000 y 0.000 -1.243 0.000 z 0.000 0.000 -0.536

Polar 3z2-r2 -1.071 x2-y2 2.014 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	13.607	0.000	0.000
y	0.000	20.752	0.000
z	0.000	0.000	14.366

<r²> (average value of r²) Ų

<r2>	949.812
(<r2>)1/2	30.819