All results from a given calculation for C₉H₂₀ (Nonane)

Energy calculated at B2PLYP/cc-pVDZ

	hartrees
Energy at 0K	-354.587131
Energy at 298.15K	-354.608798
HF Energy	-354.158181
Nuclear repulsion energy	443.460456

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 B2PLYP/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	3134	3001	44.39
2	A1	3051	2922	16.75
3	A1	3043	2914	183.03
4	A1	3035	2907	40.24
5	A1	3029	2901	0.56
6	A1	3026	2898	2.92
7	A1	1504	1440	6.94
8	A1	1496	1433	0.68
9	A1	1483	1421	0.23
10	A1	1478	1415	0.01
11	A1	1474	1412	0.02
12	A1	1415	1355	0.56
13	A1	1411	1352	1.04
14	A1	1368	1310	0.03
15	A1	1283	1228	0.00
16	A1	1165	1115	0.55
17	A1	1095	1048	0.50
18	A1	1059	1014	0.29
19	A1	1033	990	0.18
20	A1	908	870	0.89
21	A1	499	478	0.02
22	A1	291	279	0.02
23	A1	243	233	0.00
24	A1	61	59	0.00
25	A2	3129	2996	0.00
26	A2	3090	2959	0.00
27	A2	3071	2941	0.00
28	A2	3056	2926	0.00
29	A2	1488	1425	0.00
30	A2	1341	1284	0.00
31	A2	1323	1267	0.00
32	A2	1307	1251	0.00
33	A2	1230	1178	0.00
34	A2	1042	998	0.00
35	A2	909	871	0.00
36	A2	784	751	0.00
37	A2	743	711	0.00
38	A2	256	245	0.00
39	A2	166	159	0.00
40	A2	104	99	0.00
41	A2	65	62	0.00
42	B1	3129	2996	112.94
43	B1	3096	2965	175.55
44	B1	3081	2951	1.85
45	B1	3061	2932	0.24
46	B1	3054	2925	0.07
47	B1	1488	1425	11.88
48	B1	1337	1280	0.09
49	B1	1330	1274	0.77
50	B1	1269	1215	0.01
51	B1	1207	1156	0.05
52	B1	981	939	0.40
53	B1	840	804	0.73
54	B1	752	720	1.32
55	B1	743	712	4.74
56	B1	255	244	0.00
57	B1	162	155	0.00
58	B1	120	115	0.00
59	B1	44	42	0.00
60	B2	3134	3001	32.16
61	B2	3051	2922	47.81
62	B2	3042	2913	0.85
63	B2	3029	2901	0.10
64	B2	3026	2898	0.00
65	B2	1501	1438	0.47
66	B2	1490	1427	0.55
67	B2	1478	1416	0.64
68	B2	1474	1412	0.05
69	B2	1417	1357	0.03
70	B2	1412	1353	1.30
71	B2	1397	1338	1.32
72	B2	1328	1272	3.02
73	B2	1236	1184	7.07
74	B2	1114	1067	1.22
75	B2	1092	1046	0.01
76	B2	1084	1038	0.00
77	B2	1018	975	0.11
78	B2	910	871	1.88
79	B2	460	440	0.09
80	B2	398	381	0.04
81	B2	160	153	0.00

Unscaled Zero Point Vibrational Energy (zpe) 60441.6 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 57884.9 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 B2PLYP/cc-pVDZ

A	B	C
0.31015	0.01150	0.01130

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

Geometric Data calculated at B2PLYP/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.359
C2	0.000	1.281	-0.479
C3	0.000	-1.281	-0.479
C4	0.000	2.561	0.359
C5	0.000	-2.561	0.359
C6	0.000	3.842	-0.478
C7	0.000	-3.842	-0.478
C8	0.000	5.115	0.370
C9	0.000	-5.115	0.370
H10	0.883	0.000	1.025
H11	-0.883	0.000	1.025
H12	0.883	1.281	-1.145
H13	-0.883	1.281	-1.145
H14	-0.883	-1.281	-1.145
H15	0.883	-1.281	-1.145
H16	0.883	2.562	1.025
H17	-0.883	2.562	1.025
H18	-0.883	-2.562	1.025
H19	0.883	-2.562	1.025
H20	-0.882	3.841	-1.143
H21	0.882	3.841	-1.143
H22	0.882	-3.841	-1.143
H23	-0.882	-3.841	-1.143
H24	0.000	6.020	-0.256
H25	-0.889	5.157	1.021
H26	0.889	5.157	1.021
H27	0.000	-6.020	-0.256
H28	0.889	-5.157	1.021
H29	-0.889	-5.157	1.021

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		1.5307	1.5307	2.5610	2.5610	3.9325	3.9325	5.1146	5.1146	1.1055	1.1055	2.1636	2.1636	2.1636	2.1636	2.7900	2.7900	2.7900	2.7900	4.2174	4.2174	4.2174	4.2174	6.0511	5.2748	5.2748	6.0511	5.2748	5.2748
C2	1.5307		2.5612	1.5305	3.9321	2.5617	5.1229	3.9270	6.4514	2.1636	2.1636	1.1055	1.1055	2.7896	2.7896	2.1640	2.1640	4.2195	4.2195	2.7880	2.7880	5.2390	5.2390	4.7443	4.2506	4.2506	7.3037	6.6697	6.6697
C3	1.5307	2.5612		3.9321	1.5305	5.1229	2.5617	6.4514	3.9270	2.1636	2.1636	2.7896	2.7896	1.1055	1.1055	4.2195	4.2195	2.1640	2.1640	5.2390	5.2390	2.7880	2.7880	7.3037	6.6697	6.6697	4.7443	4.2506	4.2506
C4	2.5610	1.5305	3.9321		5.1221	1.5307	6.4579	2.5536	7.6756	2.7895	2.7895	2.1636	2.1636	4.2189	4.2189	1.1057	1.1057	5.2405	5.2405	2.1617	2.1617	6.6346	6.6346	3.5130	2.8227	2.8227	8.6028	7.7973	7.7973
C5	2.5610	3.9321	1.5305	5.1221		6.4579	1.5307	7.6756	2.5536	2.7895	2.7895	4.2189	4.2189	2.1636	2.1636	5.2405	5.2405	1.1057	1.1057	6.6346	6.6346	2.1617	2.1617	8.6028	7.7973	7.7973	3.5130	2.8227	2.8227
C6	3.9325	2.5617	5.1229	1.5307	6.4579		7.6846	1.5294	8.9970	4.2192	4.2192	2.7903	2.7903	5.2409	5.2409	2.1633	2.1633	6.6369	6.6369	1.1047	1.1047	7.7620	7.7620	2.1887	2.1833	2.1833	9.8645	9.1667	9.1667
C7	3.9325	5.1229	2.5617	6.4579	1.5307	7.6846		8.9970	1.5294	4.2192	4.2192	5.2409	5.2409	2.7903	2.7903	6.6369	6.6369	2.1633	2.1633	7.7620	7.7620	1.1047	1.1047	9.8645	9.1667	9.1667	2.1887	2.1833	2.1833
C8	5.1146	3.9270	6.4514	2.5536	7.6756	1.5294	8.9970		10.2292	5.2313	5.2313	4.2160	4.2160	6.6311	6.6311	2.7796	2.7796	7.7544	7.7544	2.1660	2.1660	9.1250	9.1250	1.1009	1.1023	1.1023	11.1519	10.3306	10.3306
C9	5.1146	6.4514	3.9270	7.6756	2.5536	8.9970	1.5294	10.2292		5.2313	5.2313	6.6311	6.6311	4.2160	4.2160	7.7544	7.7544	2.7796	2.7796	9.1250	9.1250	2.1660	2.1660	11.1519	10.3306	10.3306	1.1009	1.1023	1.1023
H10	1.1055	2.1636	2.1636	2.7895	2.7895	4.2192	4.2192	5.2313	5.2313		1.7656	2.5192	3.0763	3.0763	2.5192	2.5615	3.1111	3.1111	2.5615	4.7504	4.4103	4.4103	4.7504	6.2175	5.4529	5.1572	6.2175	5.1572	5.4529
H11	1.1055	2.1636	2.1636	2.7895	2.7895	4.2192	4.2192	5.2313	5.2313	1.7656		3.0763	2.5192	2.5192	3.0763	3.1111	2.5615	2.5615	3.1111	4.4103	4.7504	4.7504	4.4103	6.2175	5.1572	5.4529	6.2175	5.4529	5.1572
H12	2.1636	1.1055	2.7896	2.1636	4.2189	2.7903	5.2409	4.2160	6.6311	2.5192	3.0763		1.7657	3.1107	2.5611	2.5196	3.0767	4.7525	4.4123	3.1097	2.5602	5.1212	5.4169	4.9018	4.7809	4.4405	7.4069	6.7922	7.0194
H13	2.1636	1.1055	2.7896	2.1636	4.2189	2.7903	5.2409	4.2160	6.6311	3.0763	2.5192	1.7657		2.5611	3.1107	3.0767	2.5196	4.4123	4.7525	2.5602	3.1097	5.4169	5.1212	4.9018	4.4405	4.7809	7.4069	7.0194	6.7922
H14	2.1636	2.7896	1.1055	4.2189	2.1636	5.2409	2.7903	6.6311	4.2160	3.0763	2.5192	3.1107	2.5611		1.7657	4.7525	4.4123	2.5196	3.0767	5.1212	5.4169	3.1097	2.5602	7.4069	6.7922	7.0194	4.9018	4.7809	4.4405
H15	2.1636	2.7896	1.1055	4.2189	2.1636	5.2409	2.7903	6.6311	4.2160	2.5192	3.0763	2.5611	3.1107	1.7657		4.4123	4.7525	3.0767	2.5196	5.4169	5.1212	2.5602	3.1097	7.4069	7.0194	6.7922	4.9018	4.4405	4.7809
H16	2.7900	2.1640	4.2195	1.1057	5.2405	2.1633	6.6369	2.7796	7.7544	2.5615	3.1111	2.5196	3.0767	4.7525	4.4123		1.7658	5.4188	5.1230	3.0745	2.5173	6.7593	6.9860	3.7922	3.1426	2.5956	8.7212	7.7187	7.9194
H17	2.7900	2.1640	4.2195	1.1057	5.2405	2.1633	6.6369	2.7796	7.7544	3.1111	2.5615	3.0767	2.5196	4.4123	4.7525	1.7658		5.1230	5.4188	2.5173	3.0745	6.9860	6.7593	3.7922	2.5956	3.1426	8.7212	7.9194	7.7187
H18	2.7900	4.2195	2.1640	5.2405	1.1057	6.6369	2.1633	7.7544	2.7796	3.1111	2.5615	4.7525	4.4123	2.5196	3.0767	5.4188	5.1230		1.7658	6.7593	6.9860	3.0745	2.5173	8.7212	7.7187	7.9194	3.7922	3.1426	2.5956
H19	2.7900	4.2195	2.1640	5.2405	1.1057	6.6369	2.1633	7.7544	2.7796	2.5615	3.1111	4.4123	4.7525	3.0767	2.5196	5.1230	5.4188	1.7658		6.9860	6.7593	2.5173	3.0745	8.7212	7.9194	7.7187	3.7922	2.5956	3.1426
H20	4.2174	2.7880	5.2390	2.1617	6.6346	1.1047	7.7620	2.1660	9.1250	4.7504	4.4103	3.1097	2.5602	5.1212	5.4169	3.0745	2.5173	6.7593	6.9860		1.7647	7.8815	7.6814	2.5125	2.5330	3.0907	9.9394	9.4224	9.2544
H21	4.2174	2.7880	5.2390	2.1617	6.6346	1.1047	7.7620	2.1660	9.1250	4.4103	4.7504	2.5602	3.1097	5.4169	5.1212	2.5173	3.0745	6.9860	6.7593	1.7647		7.6814	7.8815	2.5125	3.0907	2.5330	9.9394	9.2544	9.4224
H22	4.2174	5.2390	2.7880	6.6346	2.1617	7.7620	1.1047	9.1250	2.1660	4.4103	4.7504	5.1212	5.4169	3.1097	2.5602	6.7593	6.9860	3.0745	2.5173	7.8815	7.6814		1.7647	9.9394	9.4224	9.2544	2.5125	2.5330	3.0907
H23	4.2174	5.2390	2.7880	6.6346	2.1617	7.7620	1.1047	9.1250	2.1660	4.7504	4.4103	5.4169	5.1212	2.5602	3.1097	6.9860	6.7593	2.5173	3.0745	7.6814	7.8815	1.7647		9.9394	9.2544	9.4224	2.5125	3.0907	2.5330
H24	6.0511	4.7443	7.3037	3.5130	8.6028	2.1887	9.8645	1.1009	11.1519	6.2175	6.2175	4.9018	4.9018	7.4069	7.4069	3.7922	3.7922	8.7212	8.7212	2.5125	2.5125	9.9394	9.9394		1.7792	1.7792	12.0394	11.2847	11.2847
H25	5.2748	4.2506	6.6697	2.8227	7.7973	2.1833	9.1667	1.1023	10.3306	5.4529	5.1572	4.7809	4.4405	6.7922	7.0194	3.1426	2.5956	7.7187	7.9194	2.5330	3.0907	9.4224	9.2544	1.7792		1.7774	11.2847	10.4663	10.3143
H26	5.2748	4.2506	6.6697	2.8227	7.7973	2.1833	9.1667	1.1023	10.3306	5.1572	5.4529	4.4405	4.7809	7.0194	6.7922	2.5956	3.1426	7.9194	7.7187	3.0907	2.5330	9.2544	9.4224	1.7792	1.7774		11.2847	10.3143	10.4663
H27	6.0511	7.3037	4.7443	8.6028	3.5130	9.8645	2.1887	11.1519	1.1009	6.2175	6.2175	7.4069	7.4069	4.9018	4.9018	8.7212	8.7212	3.7922	3.7922	9.9394	9.9394	2.5125	2.5125	12.0394	11.2847	11.2847		1.7792	1.7792
H28	5.2748	6.6697	4.2506	7.7973	2.8227	9.1667	2.1833	10.3306	1.1023	5.1572	5.4529	6.7922	7.0194	4.7809	4.4405	7.7187	7.9194	3.1426	2.5956	9.4224	9.2544	2.5330	3.0907	11.2847	10.4663	10.3143	1.7792		1.7774
H29	5.2748	6.6697	4.2506	7.7973	2.8227	9.1667	2.1833	10.3306	1.1023	5.4529	5.1572	7.0194	6.7922	4.4405	4.7809	7.9194	7.7187	2.5956	3.1426	9.2544	9.4224	3.0907	2.5330	11.2847	10.3143	10.4663	1.7792	1.7774

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.564		C1	C2	H12	109.249
C1	C2	H13	109.249		C1	C3	C5	113.564
C1	C3	H14	109.249		C1	C3	H15	109.249
C2	C1	C3	113.567		C2	C1	H10	109.253
C2	C1	H11	109.253		C2	C4	C6	113.606
C2	C4	H16	109.280		C2	C4	H17	109.280
C3	C1	H10	109.253		C3	C1	H11	109.253
C3	C5	C7	113.606		C3	C5	H18	109.280
C3	C5	H19	109.280		C4	C2	H12	109.258
C4	C2	H13	109.258		C4	C6	C8	113.120
C4	C6	H20	109.150		C4	C6	H21	109.150
C5	C3	H14	109.258		C5	C3	H15	109.258
C5	C7	C9	113.120		C5	C7	H22	109.150
C5	C7	H23	109.150		C6	C4	H16	109.214
C6	C4	H17	109.214		C6	C8	H24	111.593
C6	C8	H25	111.081		C6	C8	H26	111.081
C7	C5	H14	96.604		C7	C5	H15	96.604
C7	C9	H27	111.593		C7	C9	H28	111.081
C7	C9	H29	111.081		C8	C6	H20	109.577
C8	C6	H21	109.577		C9	C7	H22	109.577
C9	C7	H23	109.577		H10	C1	H11	105.984
H12	C2	H13	105.984		H14	C3	H15	105.984
H16	C4	H17	105.965		H18	C5	H19	105.965
H20	C6	H21	106.019		H22	C7	H23	106.019
H24	C8	H25	107.717		H24	C8	H26	107.717
H25	C8	H26	107.464		H27	C9	H28	107.717
H27	C9	H29	107.717		H28	C9	H29	107.464

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.026
2	C	-0.026
3	C	-0.026
4	C	-0.032
5	C	-0.032
6	C	-0.059
7	C	-0.059
8	C	-0.023
9	C	-0.023
10	H	0.011
11	H	0.011
12	H	0.011
13	H	0.011
14	H	0.011
15	H	0.011
16	H	0.011
17	H	0.011
18	H	0.011
19	H	0.011
20	H	0.014
21	H	0.014
22	H	0.014
23	H	0.014
24	H	0.021
25	H	0.024
26	H	0.024
27	H	0.021
28	H	0.024
29	H	0.024

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	-0.063	0.063
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -61.324 0.000 0.000 y 0.000 -64.002 0.000 z 0.000 0.000 -63.175

Traceless   x y z x 2.264 0.000 0.000 y 0.000 -1.753 0.000 z 0.000 0.000 -0.512

Polar 3z2-r2 -1.024 x2-y2 2.678 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	13.182	0.000	0.000
y	0.000	19.436	0.000
z	0.000	0.000	13.805

<r²> (average value of r²) Ų

<r2>	943.973
(<r2>)1/2	30.724