All results from a given calculation for C₉H₂₀ (Nonane)

Energy calculated at HSEh1PBE/3-21G*

	hartrees
Energy at 0K	-352.691185
Energy at 298.15K	-352.712983
HF Energy	-352.691185
Nuclear repulsion energy	444.100303

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/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	3138	3012	36.17
2	A1	3064	2941	161.83
3	A1	3060	2938	0.02
4	A1	3056	2934	5.65
5	A1	3045	2923	0.94
6	A1	3043	2921	0.01
7	A1	1569	1506	21.06
8	A1	1562	1500	4.07
9	A1	1550	1488	0.42
10	A1	1543	1481	0.00
11	A1	1538	1476	0.03
12	A1	1460	1401	6.97
13	A1	1411	1354	0.88
14	A1	1398	1342	0.42
15	A1	1332	1279	0.02
16	A1	1175	1128	1.74
17	A1	1086	1042	0.41
18	A1	1046	1004	0.52
19	A1	1035	993	0.52
20	A1	911	875	1.68
21	A1	510	490	0.09
22	A1	297	285	0.09
23	A1	245	235	0.01
24	A1	63	60	0.01
25	A2	3138	3012	0.00
26	A2	3111	2986	0.00
27	A2	3090	2966	0.00
28	A2	3072	2949	0.00
29	A2	1564	1502	0.00
30	A2	1387	1332	0.00
31	A2	1367	1312	0.00
32	A2	1351	1297	0.00
33	A2	1265	1214	0.00
34	A2	1095	1052	0.00
35	A2	945	907	0.00
36	A2	805	773	0.00
37	A2	753	723	0.00
38	A2	251	241	0.00
39	A2	171	165	0.00
40	A2	106	102	0.00
41	A2	74	71	0.00
42	B1	3138	3012	128.67
43	B1	3121	2995	72.82
44	B1	3101	2976	1.11
45	B1	3079	2956	0.04
46	B1	3069	2946	0.01
47	B1	1564	1502	20.80
48	B1	1383	1327	0.08
49	B1	1375	1320	0.75
50	B1	1311	1258	0.05
51	B1	1232	1182	0.39
52	B1	1025	984	1.34
53	B1	868	833	2.09
54	B1	767	736	3.15
55	B1	750	720	13.47
56	B1	250	240	0.00
57	B1	165	158	0.00
58	B1	127	122	0.00
59	B1	47	46	0.00
60	B2	3138	3012	27.01
61	B2	3062	2939	13.31
62	B2	3060	2937	23.25
63	B2	3050	2927	0.16
64	B2	3043	2921	0.01
65	B2	1569	1506	3.32
66	B2	1556	1494	1.27
67	B2	1544	1482	0.22
68	B2	1538	1476	0.01
69	B2	1460	1401	8.49
70	B2	1413	1356	0.89
71	B2	1402	1346	0.65
72	B2	1370	1315	0.10
73	B2	1288	1236	4.47
74	B2	1136	1091	22.29
75	B2	1083	1040	0.07
76	B2	1072	1029	0.07
77	B2	1001	961	0.05
78	B2	920	883	4.29
79	B2	466	448	0.14
80	B2	407	391	0.02
81	B2	163	156	0.00

Unscaled Zero Point Vibrational Energy (zpe) 61396.2 cm^-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 58934.2 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/3-21G*

A	B	C
0.30672	0.01157	0.01136

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

Geometric Data calculated at HSEh1PBE/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.362
C2	0.000	1.278	-0.490
C3	0.000	-1.278	-0.490
C4	0.000	2.554	0.363
C5	0.000	-2.554	0.363
C6	0.000	3.834	-0.486
C7	0.000	-3.834	-0.486
C8	0.000	5.100	0.381
C9	0.000	-5.100	0.381
H10	0.885	0.000	1.015
H11	-0.885	0.000	1.015
H12	0.885	1.278	-1.143
H13	-0.885	1.278	-1.143
H14	-0.885	-1.278	-1.143
H15	0.885	-1.278	-1.143
H16	0.885	2.554	1.017
H17	-0.885	2.554	1.017
H18	-0.885	-2.554	1.017
H19	0.885	-2.554	1.017
H20	-0.884	3.831	-1.139
H21	0.884	3.831	-1.139
H22	0.884	-3.831	-1.139
H23	-0.884	-3.831	-1.139
H24	0.000	6.006	-0.235
H25	-0.887	5.123	1.026
H26	0.887	5.123	1.026
H27	0.000	-6.006	-0.235
H28	0.887	-5.123	1.026
H29	-0.887	-5.123	1.026

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		1.5355	1.5355	2.5544	2.5544	3.9265	3.9265	5.1000	5.1000	1.0998	1.0998	2.1635	2.1635	2.1635	2.1635	2.7814	2.7814	2.7814	2.7814	4.2088	4.2088	4.2088	4.2088	6.0357	5.2415	5.2415	6.0357	5.2415	5.2415
C2	1.5355		2.5553	1.5353	3.9258	2.5561	5.1114	3.9203	6.4368	2.1634	2.1634	1.0999	1.0999	2.7821	2.7821	2.1638	2.1638	4.2115	4.2115	2.7793	2.7793	5.2254	5.2254	4.7354	4.2273	4.2273	7.2882	6.6371	6.6371
C3	1.5355	2.5553		3.9258	1.5353	5.1114	2.5561	6.4368	3.9203	2.1634	2.1634	2.7821	2.7821	1.0999	1.0999	4.2115	4.2115	2.1638	2.1638	5.2254	5.2254	2.7793	2.7793	7.2882	6.6371	6.6371	4.7354	4.2273	4.2273
C4	2.5544	1.5353	3.9258		5.1088	1.5356	6.4444	2.5456	7.6544	2.7809	2.7809	2.1635	2.1635	4.2115	4.2115	1.0999	1.0999	5.2259	5.2259	2.1607	2.1607	6.6194	6.6194	3.5031	2.7971	2.7971	8.5814	7.7569	7.7569
C5	2.5544	3.9258	1.5353	5.1088		6.4444	1.5356	7.6544	2.5456	2.7809	2.7809	4.2115	4.2115	2.1635	2.1635	5.2259	5.2259	1.0999	1.0999	6.6194	6.6194	2.1607	2.1607	8.5814	7.7569	7.7569	3.5031	2.7971	2.7971
C6	3.9265	2.5561	5.1114	1.5356	6.4444		7.6675	1.5350	8.9758	4.2113	4.2113	2.7833	2.7833	5.2290	5.2290	2.1629	2.1629	6.6220	6.6220	1.0988	1.0988	7.7434	7.7434	2.1869	2.1761	2.1761	9.8431	9.1267	9.1267
C7	3.9265	5.1114	2.5561	6.4444	1.5356	7.6675		8.9758	1.5350	4.2113	4.2113	5.2290	5.2290	2.7833	2.7833	6.6220	6.6220	2.1629	2.1629	7.7434	7.7434	1.0988	1.0988	9.8431	9.1267	9.1267	2.1869	2.1761	2.1761
C8	5.1000	3.9203	6.4368	2.5456	7.6544	1.5350	8.9758		10.2000	5.2148	5.2148	4.2090	4.2090	6.6169	6.6169	2.7687	2.7687	7.7315	7.7315	2.1686	2.1686	9.1029	9.1029	1.0958	1.0967	1.0967	11.1232	10.2816	10.2816
C9	5.1000	6.4368	3.9203	7.6544	2.5456	8.9758	1.5350	10.2000		5.2148	5.2148	6.6169	6.6169	4.2090	4.2090	7.7315	7.7315	2.7687	2.7687	9.1029	9.1029	2.1686	2.1686	11.1232	10.2816	10.2816	1.0958	1.0967	1.0967
H10	1.0998	2.1634	2.1634	2.7809	2.7809	4.2113	4.2113	5.2148	5.2148		1.7694	2.5082	3.0696	3.0696	2.5082	2.5545	3.1073	3.1073	2.5545	4.7380	4.3956	4.3956	4.7380	6.1983	5.4209	5.1230	6.1983	5.1230	5.4209
H11	1.0998	2.1634	2.1634	2.7809	2.7809	4.2113	4.2113	5.2148	5.2148	1.7694		3.0696	2.5082	2.5082	3.0696	3.1073	2.5545	2.5545	3.1073	4.3956	4.7380	4.7380	4.3956	6.1983	5.1230	5.4209	6.1983	5.4209	5.1230
H12	2.1635	1.0999	2.7821	2.1635	4.2115	2.7833	5.2290	4.2090	6.6169	2.5082	3.0696		1.7696	3.1084	2.5556	2.5089	3.0700	4.7415	4.3990	3.1062	2.5535	5.1091	5.4066	4.8954	4.7569	4.4145	7.3935	6.7582	6.9867
H13	2.1635	1.0999	2.7821	2.1635	4.2115	2.7833	5.2290	4.2090	6.6169	3.0696	2.5082	1.7696		2.5556	3.1084	3.0700	2.5089	4.3990	4.7415	2.5535	3.1062	5.4066	5.1091	4.8954	4.4145	4.7569	7.3935	6.9867	6.7582
H14	2.1635	2.7821	1.0999	4.2115	2.1635	5.2290	2.7833	6.6169	4.2090	3.0696	2.5082	3.1084	2.5556		1.7696	4.7415	4.3990	2.5089	3.0700	5.1091	5.4066	3.1062	2.5535	7.3935	6.7582	6.9867	4.8954	4.7569	4.4145
H15	2.1635	2.7821	1.0999	4.2115	2.1635	5.2290	2.7833	6.6169	4.2090	2.5082	3.0696	2.5556	3.1084	1.7696		4.3990	4.7415	3.0700	2.5089	5.4066	5.1091	2.5535	3.1062	7.3935	6.9867	6.7582	4.8954	4.4145	4.7569
H16	2.7814	2.1638	4.2115	1.0999	5.2259	2.1629	6.6220	2.7687	7.7315	2.5545	3.1073	2.5089	3.0700	4.7415	4.3990		1.7691	5.4066	5.1089	3.0669	2.5058	6.7399	6.9681	3.7766	3.1205	2.5686	8.6967	7.6775	7.8793
H17	2.7814	2.1638	4.2115	1.0999	5.2259	2.1629	6.6220	2.7687	7.7315	3.1073	2.5545	3.0700	2.5089	4.3990	4.7415	1.7691		5.1089	5.4066	2.5058	3.0669	6.9681	6.7399	3.7766	2.5686	3.1205	8.6967	7.8793	7.6775
H18	2.7814	4.2115	2.1638	5.2259	1.0999	6.6220	2.1629	7.7315	2.7687	3.1073	2.5545	4.7415	4.3990	2.5089	3.0700	5.4066	5.1089		1.7691	6.7399	6.9681	3.0669	2.5058	8.6967	7.6775	7.8793	3.7766	3.1205	2.5686
H19	2.7814	4.2115	2.1638	5.2259	1.0999	6.6220	2.1629	7.7315	2.7687	2.5545	3.1073	4.3990	4.7415	3.0700	2.5089	5.1089	5.4066	1.7691		6.9681	6.7399	2.5058	3.0669	8.6967	7.8793	7.6775	3.7766	2.5686	3.1205
H20	4.2088	2.7793	5.2254	2.1607	6.6194	1.0988	7.7434	2.1686	9.1029	4.7380	4.3956	3.1062	2.5535	5.1091	5.4066	3.0669	2.5058	6.7399	6.9681		1.7676	7.8639	7.6627	2.5158	2.5208	3.0809	9.9184	9.3810	9.2123
H21	4.2088	2.7793	5.2254	2.1607	6.6194	1.0988	7.7434	2.1686	9.1029	4.3956	4.7380	2.5535	3.1062	5.4066	5.1091	2.5058	3.0669	6.9681	6.7399	1.7676		7.6627	7.8639	2.5158	3.0809	2.5208	9.9184	9.2123	9.3810
H22	4.2088	5.2254	2.7793	6.6194	2.1607	7.7434	1.0988	9.1029	2.1686	4.3956	4.7380	5.1091	5.4066	3.1062	2.5535	6.7399	6.9681	3.0669	2.5058	7.8639	7.6627		1.7676	9.9184	9.3810	9.2123	2.5158	2.5208	3.0809
H23	4.2088	5.2254	2.7793	6.6194	2.1607	7.7434	1.0988	9.1029	2.1686	4.7380	4.3956	5.4066	5.1091	2.5535	3.1062	6.9681	6.7399	2.5058	3.0669	7.6627	7.8639	1.7676		9.9184	9.2123	9.3810	2.5158	3.0809	2.5208
H24	6.0357	4.7354	7.2882	3.5031	8.5814	2.1869	9.8431	1.0958	11.1232	6.1983	6.1983	4.8954	4.8954	7.3935	7.3935	3.7766	3.7766	8.6967	8.6967	2.5158	2.5158	9.9184	9.9184		1.7764	1.7764	12.0123	11.2354	11.2354
H25	5.2415	4.2273	6.6371	2.7971	7.7569	2.1761	9.1267	1.0967	10.2816	5.4209	5.1230	4.7569	4.4145	6.7582	6.9867	3.1205	2.5686	7.6775	7.8793	2.5208	3.0809	9.3810	9.2123	1.7764		1.7748	11.2354	10.3986	10.2460
H26	5.2415	4.2273	6.6371	2.7971	7.7569	2.1761	9.1267	1.0967	10.2816	5.1230	5.4209	4.4145	4.7569	6.9867	6.7582	2.5686	3.1205	7.8793	7.6775	3.0809	2.5208	9.2123	9.3810	1.7764	1.7748		11.2354	10.2460	10.3986
H27	6.0357	7.2882	4.7354	8.5814	3.5031	9.8431	2.1869	11.1232	1.0958	6.1983	6.1983	7.3935	7.3935	4.8954	4.8954	8.6967	8.6967	3.7766	3.7766	9.9184	9.9184	2.5158	2.5158	12.0123	11.2354	11.2354		1.7764	1.7764
H28	5.2415	6.6371	4.2273	7.7569	2.7971	9.1267	2.1761	10.2816	1.0967	5.1230	5.4209	6.7582	6.9867	4.7569	4.4145	7.6775	7.8793	3.1205	2.5686	9.3810	9.2123	2.5208	3.0809	11.2354	10.3986	10.2460	1.7764		1.7748
H29	5.2415	6.6371	4.2273	7.7569	2.7971	9.1267	2.1761	10.2816	1.0967	5.4209	5.1230	6.9867	6.7582	4.4145	4.7569	7.8793	7.6775	2.5686	3.1205	9.2123	9.3810	3.0809	2.5208	11.2354	10.2460	10.3986	1.7764	1.7748

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.577		C1	C2	H12	109.244
C1	C2	H13	109.244		C1	C3	C5	112.577
C1	C3	H14	109.244		C1	C3	H15	109.244
C2	C1	C3	112.628		C2	C1	H10	109.238
C2	C1	H11	109.238		C2	C4	C6	112.682
C2	C4	H16	109.276		C2	C4	H17	109.276
C3	C1	H10	109.238		C3	C1	H11	109.238
C3	C5	C7	112.682		C3	C5	H18	109.276
C3	C5	H19	109.276		C4	C2	H12	109.255
C4	C2	H13	109.255		C4	C6	C8	111.996
C4	C6	H20	109.077		C4	C6	H21	109.077
C5	C3	H14	109.255		C5	C3	H15	109.255
C5	C7	C9	111.996		C5	C7	H22	109.077
C5	C7	H23	109.077		C6	C4	H16	109.191
C6	C4	H17	109.191		C6	C8	H24	111.362
C6	C8	H25	110.444		C6	C8	H26	110.444
C7	C5	H14	96.117		C7	C5	H15	96.117
C7	C9	H27	111.362		C7	C9	H28	110.444
C7	C9	H29	110.444		C8	C6	H20	109.737
C8	C6	H21	109.737		C9	C7	H22	109.737
C9	C7	H23	109.737		H10	C1	H11	107.107
H12	C2	H13	107.113		H14	C3	H15	107.113
H16	C4	H17	107.068		H18	C5	H19	107.068
H20	C6	H21	107.089		H22	C7	H23	107.089
H24	C8	H25	108.231		H24	C8	H26	108.231
H25	C8	H26	108.023		H27	C9	H28	108.231
H27	C9	H29	108.231		H28	C9	H29	108.023

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.415
2	C	-0.416
3	C	-0.416
4	C	-0.409
5	C	-0.409
6	C	-0.435
7	C	-0.435
8	C	-0.621
9	C	-0.621
10	H	0.208
11	H	0.208
12	H	0.208
13	H	0.208
14	H	0.208
15	H	0.208
16	H	0.207
17	H	0.207
18	H	0.207
19	H	0.207
20	H	0.211
21	H	0.211
22	H	0.211
23	H	0.211
24	H	0.210
25	H	0.209
26	H	0.209
27	H	0.210
28	H	0.209
29	H	0.209

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 -60.376 0.000 0.000 y 0.000 -62.132 0.000 z 0.000 0.000 -61.720

Traceless   x y z x 1.550 0.000 0.000 y 0.000 -1.084 0.000 z 0.000 0.000 -0.466

Polar 3z2-r2 -0.932 x2-y2 1.756 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	11.966	0.000	0.000
y	0.000	17.264	0.000
z	0.000	0.000	12.202

<r²> (average value of r²) Ų

<r2>	938.072
(<r2>)1/2	30.628