All results from a given calculation for C₉H₂₀ (Nonane)

Energy calculated at mPW1PW91/3-21G

	hartrees
Energy at 0K	-353.029393
Energy at 298.15K	-353.051207
HF Energy	-353.029393
Nuclear repulsion energy	443.910924

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 mPW1PW91/3-21G

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	3142	3000	37.94
2	A1	3070	2930	166.24
3	A1	3066	2927	0.49
4	A1	3062	2923	3.51
5	A1	3052	2913	0.78
6	A1	3050	2912	0.03
7	A1	1573	1502	19.84
8	A1	1566	1495	4.80
9	A1	1554	1483	0.42
10	A1	1547	1477	0.01
11	A1	1542	1472	0.02
12	A1	1464	1397	6.83
13	A1	1413	1349	0.84
14	A1	1401	1338	0.42
15	A1	1335	1274	0.03
16	A1	1175	1122	1.78
17	A1	1082	1033	0.41
18	A1	1043	995	0.60
19	A1	1033	986	0.43
20	A1	910	869	1.62
21	A1	509	485	0.09
22	A1	296	283	0.08
23	A1	244	233	0.01
24	A1	63	60	0.01
25	A2	3143	3000	0.00
26	A2	3117	2975	0.00
27	A2	3096	2955	0.00
28	A2	3079	2939	0.00
29	A2	1569	1498	0.00
30	A2	1390	1327	0.00
31	A2	1370	1308	0.00
32	A2	1353	1292	0.00
33	A2	1267	1210	0.00
34	A2	1097	1047	0.00
35	A2	946	904	0.00
36	A2	806	769	0.00
37	A2	752	718	0.00
38	A2	250	239	0.00
39	A2	170	162	0.00
40	A2	105	100	0.00
41	A2	74	71	0.00
42	B1	3144	3001	136.73
43	B1	3127	2985	70.15
44	B1	3107	2966	1.21
45	B1	3086	2946	0.02
46	B1	3076	2936	0.01
47	B1	1569	1498	20.43
48	B1	1386	1323	0.09
49	B1	1377	1315	0.72
50	B1	1313	1253	0.04
51	B1	1233	1177	0.38
52	B1	1026	980	1.33
53	B1	869	829	2.09
54	B1	767	732	3.19
55	B1	750	716	13.47
56	B1	250	238	0.00
57	B1	163	156	0.00
58	B1	126	120	0.00
59	B1	47	45	0.00
60	B2	3142	3000	27.40
61	B2	3068	2929	10.10
62	B2	3066	2927	27.73
63	B2	3056	2917	0.24
64	B2	3050	2911	0.01
65	B2	1573	1501	3.35
66	B2	1560	1489	1.15
67	B2	1548	1478	0.18
68	B2	1542	1472	0.01
69	B2	1464	1397	7.98
70	B2	1415	1351	0.86
71	B2	1404	1341	0.59
72	B2	1373	1311	0.12
73	B2	1290	1232	4.03
74	B2	1137	1085	22.10
75	B2	1079	1030	0.05
76	B2	1069	1020	0.04
77	B2	998	953	0.05
78	B2	919	877	4.17
79	B2	465	444	0.14
80	B2	406	387	0.03
81	B2	163	155	0.00

Unscaled Zero Point Vibrational Energy (zpe) 61488.8 cm^-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 58697.2 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 mPW1PW91/3-21G

A	B	C
0.30677	0.01155	0.01134

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

Geometric Data calculated at mPW1PW91/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.363
C2	0.000	1.279	-0.490
C3	0.000	-1.279	-0.490
C4	0.000	2.556	0.364
C5	0.000	-2.556	0.364
C6	0.000	3.837	-0.487
C7	0.000	-3.837	-0.487
C8	0.000	5.104	0.381
C9	0.000	-5.104	0.381
H10	0.884	0.000	1.015
H11	-0.884	0.000	1.015
H12	0.884	1.279	-1.142
H13	-0.884	1.279	-1.142
H14	-0.884	-1.279	-1.142
H15	0.884	-1.279	-1.142
H16	0.884	2.556	1.016
H17	-0.884	2.556	1.016
H18	-0.884	-2.556	1.016
H19	0.884	-2.556	1.016
H20	-0.883	3.835	-1.139
H21	0.883	3.835	-1.139
H22	0.883	-3.835	-1.139
H23	-0.883	-3.835	-1.139
H24	0.000	6.009	-0.236
H25	-0.887	5.128	1.025
H26	0.887	5.128	1.025
H27	0.000	-6.009	-0.236
H28	0.887	-5.128	1.025
H29	-0.887	-5.128	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		1.5369	1.5369	2.5563	2.5563	3.9294	3.9294	5.1042	5.1042	1.0986	1.0986	2.1638	2.1638	2.1638	2.1638	2.7827	2.7827	2.7827	2.7827	4.2117	4.2117	4.2117	4.2117	6.0384	5.2459	5.2459	6.0384	5.2459	5.2459
C2	1.5369		2.5571	1.5367	3.9288	2.5579	5.1151	3.9235	6.4419	2.1637	2.1637	1.0987	1.0987	2.7833	2.7833	2.1641	2.1641	4.2139	4.2139	2.7810	2.7810	5.2292	5.2292	4.7369	4.2305	4.2305	7.2916	6.6425	6.6425
C3	1.5369	2.5571		3.9288	1.5367	5.1151	2.5579	6.4419	3.9235	2.1637	2.1637	2.7833	2.7833	1.0987	1.0987	4.2139	4.2139	2.1641	2.1641	5.2292	5.2292	2.7810	2.7810	7.2916	6.6425	6.6425	4.7369	4.2305	4.2305
C4	2.5563	1.5367	3.9288		5.1126	1.5370	6.4491	2.5479	7.6604	2.7821	2.7821	2.1638	2.1638	4.2139	4.2139	1.0987	1.0987	5.2294	5.2294	2.1613	2.1613	6.6242	6.6242	3.5040	2.7993	2.7993	8.5859	7.7633	7.7633
C5	2.5563	3.9288	1.5367	5.1126		6.4491	1.5370	7.6604	2.5479	2.7821	2.7821	4.2139	4.2139	2.1638	2.1638	5.2294	5.2294	1.0987	1.0987	6.6242	6.6242	2.1613	2.1613	8.5859	7.7633	7.7633	3.5040	2.7993	2.7993
C6	3.9294	2.5579	5.1151	1.5370	6.4491		7.6730	1.5363	8.9827	4.2137	4.2137	2.7846	2.7846	5.2323	5.2323	2.1632	2.1632	6.6264	6.6264	1.0977	1.0977	7.7492	7.7492	2.1866	2.1766	2.1766	9.8483	9.1340	9.1340
C7	3.9294	5.1151	2.5579	6.4491	1.5370	7.6730		8.9827	1.5363	4.2137	4.2137	5.2323	5.2323	2.7846	2.7846	6.6264	6.6264	2.1632	2.1632	7.7492	7.7492	1.0977	1.0977	9.8483	9.1340	9.1340	2.1866	2.1766	2.1766
C8	5.1042	3.9235	6.4419	2.5479	7.6604	1.5363	8.9827		10.2082	5.2187	5.2187	4.2115	4.2115	6.6215	6.6215	2.7705	2.7705	7.7374	7.7374	2.1684	2.1684	9.1099	9.1099	1.0949	1.0957	1.0957	11.1299	10.2905	10.2905
C9	5.1042	6.4419	3.9235	7.6604	2.5479	8.9827	1.5363	10.2082		5.2187	5.2187	6.6215	6.6215	4.2115	4.2115	7.7374	7.7374	2.7705	2.7705	9.1099	9.1099	2.1684	2.1684	11.1299	10.2905	10.2905	1.0949	1.0957	1.0957
H10	1.0986	2.1637	2.1637	2.7821	2.7821	4.2137	4.2137	5.2187	5.2187		1.7681	2.5078	3.0685	3.0685	2.5078	2.5563	3.1082	3.1082	2.5563	4.7397	4.3980	4.3980	4.7397	6.2008	5.4250	5.1279	6.2008	5.1279	5.4250
H11	1.0986	2.1637	2.1637	2.7821	2.7821	4.2137	4.2137	5.2187	5.2187	1.7681		3.0685	2.5078	2.5078	3.0685	3.1082	2.5563	2.5563	3.1082	4.3980	4.7397	4.7397	4.3980	6.2008	5.1279	5.4250	6.2008	5.4250	5.1279
H12	2.1638	1.0987	2.7833	2.1638	4.2139	2.7846	5.2323	4.2115	6.6215	2.5078	3.0685		1.7683	3.1092	2.5575	2.5084	3.0689	4.7427	4.4009	3.1074	2.5559	5.1133	5.4101	4.8965	4.7589	4.4171	7.3966	6.7631	6.9911
H13	2.1638	1.0987	2.7833	2.1638	4.2139	2.7846	5.2323	4.2115	6.6215	3.0685	2.5078	1.7683		2.5575	3.1092	3.0689	2.5084	4.4009	4.7427	2.5559	3.1074	5.4101	5.1133	4.8965	4.4171	4.7589	7.3966	6.9911	6.7631
H14	2.1638	2.7833	1.0987	4.2139	2.1638	5.2323	2.7846	6.6215	4.2115	3.0685	2.5078	3.1092	2.5575		1.7683	4.7427	4.4009	2.5084	3.0689	5.1133	5.4101	3.1074	2.5559	7.3966	6.7631	6.9911	4.8965	4.7589	4.4171
H15	2.1638	2.7833	1.0987	4.2139	2.1638	5.2323	2.7846	6.6215	4.2115	2.5078	3.0685	2.5575	3.1092	1.7683		4.4009	4.7427	3.0689	2.5084	5.4101	5.1133	2.5559	3.1074	7.3966	6.9911	6.7631	4.8965	4.4171	4.7589
H16	2.7827	2.1641	4.2139	1.0987	5.2294	2.1632	6.6264	2.7705	7.7374	2.5563	3.1082	2.5084	3.0689	4.7427	4.4009		1.7678	5.4097	5.1127	3.0660	2.5056	6.7445	6.9721	3.7772	3.1222	2.5715	8.7010	7.6842	7.8856
H17	2.7827	2.1641	4.2139	1.0987	5.2294	2.1632	6.6264	2.7705	7.7374	3.1082	2.5563	3.0689	2.5084	4.4009	4.7427	1.7678		5.1127	5.4097	2.5056	3.0660	6.9721	6.7445	3.7772	2.5715	3.1222	8.7010	7.8856	7.6842
H18	2.7827	4.2139	2.1641	5.2294	1.0987	6.6264	2.1632	7.7374	2.7705	3.1082	2.5563	4.7427	4.4009	2.5084	3.0689	5.4097	5.1127		1.7678	6.7445	6.9721	3.0660	2.5056	8.7010	7.6842	7.8856	3.7772	3.1222	2.5715
H19	2.7827	4.2139	2.1641	5.2294	1.0987	6.6264	2.1632	7.7374	2.7705	2.5563	3.1082	4.4009	4.7427	3.0689	2.5084	5.1127	5.4097	1.7678		6.9721	6.7445	2.5056	3.0660	8.7010	7.8856	7.6842	3.7772	2.5715	3.1222
H20	4.2117	2.7810	5.2292	2.1613	6.6242	1.0977	7.7492	2.1684	9.1099	4.7397	4.3980	3.1074	2.5559	5.1133	5.4101	3.0660	2.5056	6.7445	6.9721		1.7664	7.8699	7.6692	2.5143	2.5202	3.0797	9.9239	9.3882	9.2198
H21	4.2117	2.7810	5.2292	2.1613	6.6242	1.0977	7.7492	2.1684	9.1099	4.3980	4.7397	2.5559	3.1074	5.4101	5.1133	2.5056	3.0660	6.9721	6.7445	1.7664		7.6692	7.8699	2.5143	3.0797	2.5202	9.9239	9.2198	9.3882
H22	4.2117	5.2292	2.7810	6.6242	2.1613	7.7492	1.0977	9.1099	2.1684	4.3980	4.7397	5.1133	5.4101	3.1074	2.5559	6.7445	6.9721	3.0660	2.5056	7.8699	7.6692		1.7664	9.9239	9.3882	9.2198	2.5143	2.5202	3.0797
H23	4.2117	5.2292	2.7810	6.6242	2.1613	7.7492	1.0977	9.1099	2.1684	4.7397	4.3980	5.4101	5.1133	2.5559	3.1074	6.9721	6.7445	2.5056	3.0660	7.6692	7.8699	1.7664		9.9239	9.2198	9.3882	2.5143	3.0797	2.5202
H24	6.0384	4.7369	7.2916	3.5040	8.5859	2.1866	9.8483	1.0949	11.1299	6.2008	6.2008	4.8965	4.8965	7.3966	7.3966	3.7772	3.7772	8.7010	8.7010	2.5143	2.5143	9.9239	9.9239		1.7749	1.7749	12.0173	11.2426	11.2426
H25	5.2459	4.2305	6.6425	2.7993	7.7633	2.1766	9.1340	1.0957	10.2905	5.4250	5.1279	4.7589	4.4171	6.7631	6.9911	3.1222	2.5715	7.6842	7.8856	2.5202	3.0797	9.3882	9.2198	1.7749		1.7736	11.2426	10.4080	10.2558
H26	5.2459	4.2305	6.6425	2.7993	7.7633	2.1766	9.1340	1.0957	10.2905	5.1279	5.4250	4.4171	4.7589	6.9911	6.7631	2.5715	3.1222	7.8856	7.6842	3.0797	2.5202	9.2198	9.3882	1.7749	1.7736		11.2426	10.2558	10.4080
H27	6.0384	7.2916	4.7369	8.5859	3.5040	9.8483	2.1866	11.1299	1.0949	6.2008	6.2008	7.3966	7.3966	4.8965	4.8965	8.7010	8.7010	3.7772	3.7772	9.9239	9.9239	2.5143	2.5143	12.0173	11.2426	11.2426		1.7749	1.7749
H28	5.2459	6.6425	4.2305	7.7633	2.7993	9.1340	2.1766	10.2905	1.0957	5.1279	5.4250	6.7631	6.9911	4.7589	4.4171	7.6842	7.8856	3.1222	2.5715	9.3882	9.2198	2.5202	3.0797	11.2426	10.4080	10.2558	1.7749		1.7736
H29	5.2459	6.6425	4.2305	7.7633	2.7993	9.1340	2.1766	10.2905	1.0957	5.4250	5.1279	6.9911	6.7631	4.4171	4.7589	7.8856	7.6842	2.5715	3.1222	9.2198	9.3882	3.0797	2.5202	11.2426	10.2558	10.4080	1.7749	1.7736

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.546		C1	C2	H12	109.240
C1	C2	H13	109.240		C1	C3	C5	112.546
C1	C3	H14	109.240		C1	C3	H15	109.240
C2	C1	C3	112.596		C2	C1	H10	109.234
C2	C1	H11	109.234		C2	C4	C6	112.652
C2	C4	H16	109.271		C2	C4	H17	109.271
C3	C1	H10	109.234		C3	C1	H11	109.234
C3	C5	C7	112.652		C3	C5	H18	109.271
C3	C5	H19	109.271		C4	C2	H12	109.251
C4	C2	H13	109.251		C4	C6	C8	112.002
C4	C6	H20	109.096		C4	C6	H21	109.096
C5	C3	H14	109.251		C5	C3	H15	109.251
C5	C7	C9	112.002		C5	C7	H22	109.096
C5	C7	H23	109.096		C6	C4	H16	109.186
C6	C4	H17	109.186		C6	C8	H24	111.296
C6	C8	H25	110.458		C6	C8	H26	110.458
C7	C5	H14	96.123		C7	C5	H15	96.123
C7	C9	H27	111.296		C7	C9	H28	110.458
C7	C9	H29	110.458		C8	C6	H20	109.694
C8	C6	H21	109.694		C9	C7	H22	109.694
C9	C7	H23	109.694		H10	C1	H11	107.160
H12	C2	H13	107.165		H14	C3	H15	107.165
H16	C4	H17	107.121		H18	C5	H19	107.121
H20	C6	H21	107.134		H22	C7	H23	107.134
H24	C8	H25	108.233		H24	C8	H26	108.233
H25	C8	H26	108.059		H27	C9	H28	108.233
H27	C9	H29	108.233		H28	C9	H29	108.059

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.418
2	C	-0.419
3	C	-0.419
4	C	-0.412
5	C	-0.412
6	C	-0.438
7	C	-0.438
8	C	-0.624
9	C	-0.624
10	H	0.209
11	H	0.209
12	H	0.209
13	H	0.209
14	H	0.209
15	H	0.209
16	H	0.209
17	H	0.209
18	H	0.209
19	H	0.209
20	H	0.212
21	H	0.212
22	H	0.212
23	H	0.212
24	H	0.211
25	H	0.210
26	H	0.210
27	H	0.211
28	H	0.210
29	H	0.210

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	-0.023	0.023
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -60.230 0.000 0.000 y 0.000 -62.014 0.000 z 0.000 0.000 -61.563

Traceless   x y z x 1.558 0.000 0.000 y 0.000 -1.117 0.000 z 0.000 0.000 -0.441

Polar 3z2-r2 -0.882 x2-y2 1.783 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	11.957	0.000	0.000
y	0.000	17.253	0.000
z	0.000	0.000	12.190

<r²> (average value of r²) Ų

<r2>	939.268
(<r2>)1/2	30.647