CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-352.361540
Energy at 298.15K	-352.383633
HF Energy	-352.361540
Nuclear repulsion energy	443.650285

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 HF/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3268	2941	109.58
2	A₁	3196	2876	99.87
3	A₁	3190	2871	287.90
4	A₁	3184	2866	7.05
5	A₁	3181	2863	9.62
6	A₁	3176	2858	0.24
7	A₁	1663	1497	21.84
8	A₁	1654	1489	2.00
9	A₁	1646	1481	0.66
10	A₁	1644	1480	0.27
11	A₁	1640	1476	0.02
12	A₁	1565	1408	5.04
13	A₁	1542	1388	0.34
14	A₁	1510	1359	0.00
15	A₁	1429	1286	0.12
16	A₁	1255	1130	1.57
17	A₁	1164	1048	0.64
18	A₁	1115	1003	0.54
19	A₁	1104	994	0.34
20	A₁	963	866	1.24
21	A₁	536	482	0.03
22	A₁	314	282	0.04
23	A₁	254	229	0.00
24	A₁	68	61	0.00
25	A₂	3271	2944	0.00
26	A₂	3244	2919	0.00
27	A₂	3221	2899	0.00
28	A₂	3207	2886	0.00
29	A₂	1646	1482	0.00
30	A₂	1457	1311	0.00
31	A₂	1439	1295	0.00
32	A₂	1423	1281	0.00
33	A₂	1353	1218	0.00
34	A₂	1139	1025	0.00
35	A₂	997	897	0.00
36	A₂	856	770	0.00
37	A₂	798	718	0.00
38	A₂	253	227	0.00
39	A₂	161	145	0.00
40	A₂	102	92	0.00
41	A₂	58	52	0.00
42	B₁	3272	2945	405.46
43	B₁	3256	2930	140.99
44	B₁	3232	2909	2.88
45	B₁	3212	2891	0.00
46	B₁	3207	2886	0.01
47	B₁	1646	1482	18.76
48	B₁	1454	1308	0.04
49	B₁	1444	1300	0.93
50	B₁	1389	1250	0.02
51	B₁	1331	1197	0.08
52	B₁	1074	967	0.61
53	B₁	920	828	1.03
54	B₁	815	733	1.67
55	B₁	794	715	7.37
56	B₁	252	227	0.00
57	B₁	159	143	0.00
58	B₁	115	104	0.00
59	B₁	41	37	0.00
60	B₂	3268	2941	62.34
61	B₂	3194	2875	22.12
62	B₂	3185	2867	42.69
63	B₂	3179	2861	22.26
64	B₂	3176	2858	3.20
65	B₂	1659	1493	0.53
66	B₂	1649	1484	1.90
67	B₂	1644	1480	1.31
68	B₂	1640	1476	0.25
69	B₂	1565	1408	6.43
70	B₂	1542	1387	0.25
71	B₂	1533	1380	0.92
72	B₂	1473	1326	0.26
73	B₂	1380	1242	0.70
74	B₂	1213	1092	7.81
75	B₂	1162	1045	0.01
76	B₂	1148	1033	0.06
77	B₂	1063	956	0.25
78	B₂	974	877	2.89
79	B₂	489	440	0.11
80	B₂	426	383	0.05
81	B₂	174	156	0.00

Unscaled Zero Point Vibrational Energy (zpe) 64618.5 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 58150.2 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 HF/LANL2DZ

A	B	C
0.31267	0.01144	0.01124

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.364
C2	0.000	1.284	-0.483
C3	0.000	-1.284	-0.483
C4	0.000	2.568	0.364
C5	0.000	-2.568	0.364
C6	0.000	3.853	-0.482
C7	0.000	-3.853	-0.482
C8	0.000	5.131	0.372
C9	0.000	-5.131	0.372
H10	0.871	0.000	1.015
H11	-0.871	0.000	1.015
H12	0.872	1.284	-1.134
H13	-0.872	1.284	-1.134
H14	-0.872	-1.284	-1.134
H15	0.872	-1.284	-1.134
H16	0.871	2.569	1.015
H17	-0.871	2.569	1.015
H18	-0.871	-2.569	1.015
H19	0.871	-2.569	1.015
H20	-0.871	3.853	-1.133
H21	0.871	3.853	-1.133
H22	0.871	-3.853	-1.133
H23	-0.871	-3.853	-1.133
H24	0.000	6.020	-0.251
H25	-0.877	5.172	1.010
H26	0.877	5.172	1.010
H27	0.000	-6.020	-0.251
H28	0.877	-5.172	1.010
H29	-0.877	-5.172	1.010

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		1.5383	1.5383	2.5680	2.5680	3.9444	3.9444	5.1309	5.1309	1.0879	1.0879	2.1572	2.1572	2.1572	2.1572	2.7899	2.7899	2.7899	2.7899	4.2247	4.2247	4.2247	4.2247	6.0515	5.2856	5.2856	6.0515	5.2856	5.2856
C2	1.5383		2.5683	1.5381	3.9441	2.5684	5.1366	3.9405	6.4717	2.1571	2.1571	1.0880	1.0880	2.7893	2.7893	2.1576	2.1576	4.2251	4.2251	2.7896	2.7896	5.2512	5.2512	4.7417	4.2562	4.2562	7.3080	6.6844	6.6844
C3	1.5383	2.5683		3.9441	1.5381	5.1366	2.5684	6.4717	3.9405	2.1571	2.1571	2.7893	2.7893	1.0880	1.0880	4.2251	4.2251	2.1576	2.1576	5.2512	5.2512	2.7896	2.7896	7.3080	6.6844	6.6844	4.7417	4.2562	4.2562
C4	2.5680	1.5381	3.9441		5.1360	1.5383	6.4761	2.5629	7.6989	2.7889	2.7889	2.1569	2.1569	4.2242	4.2242	1.0880	1.0880	5.2510	5.2510	2.1568	2.1568	6.6508	6.6508	3.5065	2.8228	2.8228	8.6101	7.8164	7.8164
C5	2.5680	3.9441	1.5381	5.1360		6.4761	1.5383	7.6989	2.5629	2.7889	2.7889	4.2242	4.2242	2.1569	2.1569	5.2510	5.2510	1.0880	1.0880	6.6508	6.6508	2.1568	2.1568	8.6101	7.8164	7.8164	3.5065	2.8228	2.8228
C6	3.9444	2.5684	5.1366	1.5383	6.4761		7.7050	1.5374	9.0239	4.2242	4.2242	2.7893	2.7893	5.2507	5.2507	2.1564	2.1564	6.6513	6.6513	1.0871	1.0871	7.7821	7.7821	2.1800	2.1769	2.1769	9.8754	9.1892	9.1892
C7	3.9444	5.1366	2.5684	6.4761	1.5383	7.7050		9.0239	1.5374	4.2242	4.2242	5.2507	5.2507	2.7893	2.7893	6.6513	6.6513	2.1564	2.1564	7.7821	7.7821	1.0871	1.0871	9.8754	9.1892	9.1892	2.1800	2.1769	2.1769
C8	5.1309	3.9405	6.4717	2.5629	7.6989	1.5374	9.0239		10.2618	5.2440	5.2440	4.2218	4.2218	6.6469	6.6469	2.7815	2.7815	7.7758	7.7758	2.1574	2.1574	9.1509	9.1509	1.0854	1.0859	1.0859	11.1684	10.3600	10.3600
C9	5.1309	6.4717	3.9405	7.6989	2.5629	9.0239	1.5374	10.2618		5.2440	5.2440	6.6469	6.6469	4.2218	4.2218	7.7758	7.7758	2.7815	2.7815	9.1509	9.1509	2.1574	2.1574	11.1684	10.3600	10.3600	1.0854	1.0859	1.0859
H10	1.0879	2.1571	2.1571	2.7889	2.7889	4.2242	4.2242	5.2440	5.2440		1.7430	2.5038	3.0508	3.0508	2.5038	2.5691	3.1045	3.1045	2.5691	4.7433	4.4117	4.4117	4.7433	6.2133	5.4597	5.1721	6.2133	5.1721	5.4597
H11	1.0879	2.1571	2.1571	2.7889	2.7889	4.2242	4.2242	5.2440	5.2440	1.7430		3.0508	2.5038	2.5038	3.0508	3.1045	2.5691	2.5691	3.1045	4.4117	4.7433	4.7433	4.4117	6.2133	5.1721	5.4597	6.2133	5.4597	5.1721
H12	2.1572	1.0880	2.7893	2.1569	4.2242	2.7893	5.2507	4.2218	6.6469	2.5038	3.0508		1.7430	3.1040	2.5684	2.5042	3.0511	4.7441	4.4123	3.1043	2.5691	5.1376	5.4250	4.8959	4.7720	4.4401	7.4091	6.8031	7.0243
H13	2.1572	1.0880	2.7893	2.1569	4.2242	2.7893	5.2507	4.2218	6.6469	3.0508	2.5038	1.7430		2.5684	3.1040	3.0511	2.5042	4.4123	4.7441	2.5691	3.1043	5.4250	5.1376	4.8959	4.4401	4.7720	7.4091	7.0243	6.8031
H14	2.1572	2.7893	1.0880	4.2242	2.1569	5.2507	2.7893	6.6469	4.2218	3.0508	2.5038	3.1040	2.5684		1.7430	4.7441	4.4123	2.5042	3.0511	5.1376	5.4250	3.1043	2.5691	7.4091	6.8031	7.0243	4.8959	4.7720	4.4401
H15	2.1572	2.7893	1.0880	4.2242	2.1569	5.2507	2.7893	6.6469	4.2218	2.5038	3.0508	2.5684	3.1040	1.7430		4.4123	4.7441	3.0511	2.5042	5.4250	5.1376	2.5691	3.1043	7.4091	7.0243	6.8031	4.8959	4.4401	4.7720
H16	2.7899	2.1576	4.2251	1.0880	5.2510	2.1564	6.6513	2.7815	7.7758	2.5691	3.1045	2.5042	3.0511	4.7441	4.4123		1.7429	5.4257	5.1381	3.0497	2.5029	6.7722	6.9927	3.7779	3.1359	2.6030	8.7257	7.7411	7.9362
H17	2.7899	2.1576	4.2251	1.0880	5.2510	2.1564	6.6513	2.7815	7.7758	3.1045	2.5691	3.0511	2.5042	4.4123	4.7441	1.7429		5.1381	5.4257	2.5029	3.0497	6.9927	6.7722	3.7779	2.6030	3.1359	8.7257	7.9362	7.7411
H18	2.7899	4.2251	2.1576	5.2510	1.0880	6.6513	2.1564	7.7758	2.7815	3.1045	2.5691	4.7441	4.4123	2.5042	3.0511	5.4257	5.1381		1.7429	6.7722	6.9927	3.0497	2.5029	8.7257	7.7411	7.9362	3.7779	3.1359	2.6030
H19	2.7899	4.2251	2.1576	5.2510	1.0880	6.6513	2.1564	7.7758	2.7815	2.5691	3.1045	4.4123	4.7441	3.0511	2.5042	5.1381	5.4257	1.7429		6.9927	6.7722	2.5029	3.0497	8.7257	7.9362	7.7411	3.7779	2.6030	3.1359
H20	4.2247	2.7896	5.2512	2.1568	6.6508	1.0871	7.7821	2.1574	9.1509	4.7433	4.4117	3.1043	2.5691	5.1376	5.4250	3.0497	2.5029	6.7722	6.9927		1.7420	7.9011	7.7067	2.4965	2.5165	3.0641	9.9510	9.4397	9.2764
H21	4.2247	2.7896	5.2512	2.1568	6.6508	1.0871	7.7821	2.1574	9.1509	4.4117	4.7433	2.5691	3.1043	5.4250	5.1376	2.5029	3.0497	6.9927	6.7722	1.7420		7.7067	7.9011	2.4965	3.0641	2.5165	9.9510	9.2764	9.4397
H22	4.2247	5.2512	2.7896	6.6508	2.1568	7.7821	1.0871	9.1509	2.1574	4.4117	4.7433	5.1376	5.4250	3.1043	2.5691	6.7722	6.9927	3.0497	2.5029	7.9011	7.7067		1.7420	9.9510	9.4397	9.2764	2.4965	2.5165	3.0641
H23	4.2247	5.2512	2.7896	6.6508	2.1568	7.7821	1.0871	9.1509	2.1574	4.7433	4.4117	5.4250	5.1376	2.5691	3.1043	6.9927	6.7722	2.5029	3.0497	7.7067	7.9011	1.7420		9.9510	9.2764	9.4397	2.4965	3.0641	2.5165
H24	6.0515	4.7417	7.3080	3.5065	8.6101	2.1800	9.8754	1.0854	11.1684	6.2133	6.2133	4.8959	4.8959	7.4091	7.4091	3.7779	3.7779	8.7257	8.7257	2.4965	2.4965	9.9510	9.9510		1.7547	1.7547	12.0404	11.2972	11.2972
H25	5.2856	4.2562	6.6844	2.8228	7.8164	2.1769	9.1892	1.0859	10.3600	5.4597	5.1721	4.7720	4.4401	6.8031	7.0243	3.1359	2.6030	7.7411	7.9362	2.5165	3.0641	9.4397	9.2764	1.7547		1.7545	11.2972	10.4919	10.3441
H26	5.2856	4.2562	6.6844	2.8228	7.8164	2.1769	9.1892	1.0859	10.3600	5.1721	5.4597	4.4401	4.7720	7.0243	6.8031	2.6030	3.1359	7.9362	7.7411	3.0641	2.5165	9.2764	9.4397	1.7547	1.7545		11.2972	10.3441	10.4919
H27	6.0515	7.3080	4.7417	8.6101	3.5065	9.8754	2.1800	11.1684	1.0854	6.2133	6.2133	7.4091	7.4091	4.8959	4.8959	8.7257	8.7257	3.7779	3.7779	9.9510	9.9510	2.4965	2.4965	12.0404	11.2972	11.2972		1.7547	1.7547
H28	5.2856	6.6844	4.2562	7.8164	2.8228	9.1892	2.1769	10.3600	1.0859	5.1721	5.4597	6.8031	7.0243	4.7720	4.4401	7.7411	7.9362	3.1359	2.6030	9.4397	9.2764	2.5165	3.0641	11.2972	10.4919	10.3441	1.7547		1.7545
H29	5.2856	6.6844	4.2562	7.8164	2.8228	9.1892	2.1769	10.3600	1.0859	5.4597	5.1721	7.0243	6.8031	4.4401	4.7720	7.9362	7.7411	2.6030	3.1359	9.2764	9.4397	3.0641	2.5165	11.2972	10.3441	10.4919	1.7547	1.7545

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.180	C1	C2	H12	109.247
C1	C2	H13	109.247	C1	C3	C5	113.180
C1	C3	H14	109.247	C1	C3	H15	109.247
C2	C1	C3	113.186	C2	C1	H10	109.243
C2	C1	H11	109.243	C2	C4	C6	113.204
C2	C4	H16	109.298	C2	C4	H17	109.298
C3	C1	H10	109.243	C3	C1	H11	109.243
C3	C5	C7	113.204	C3	C5	H18	109.298
C3	C5	H19	109.298	C4	C2	H12	109.242
C4	C2	H13	109.242	C4	C6	C8	112.873
C4	C6	H20	109.262	C4	C6	H21	109.262
C5	C3	H14	109.242	C5	C3	H15	109.242
C5	C7	C9	112.873	C5	C7	H22	109.262
C5	C7	H23	109.262	C6	C4	H16	109.183
C6	C4	H17	109.183	C6	C8	H24	111.274
C6	C8	H25	110.992	C6	C8	H26	110.992
C7	C5	H14	96.592	C7	C5	H15	96.592
C7	C9	H27	111.274	C7	C9	H28	110.992
C7	C9	H29	110.992	C8	C6	H20	109.376
C8	C6	H21	109.376	C9	C7	H22	109.376
C9	C7	H23	109.376	H10	C1	H11	106.462
H12	C2	H13	106.464	H14	C3	H15	106.464
H16	C4	H17	106.452	H18	C5	H19	106.452
H20	C6	H21	106.491	H22	C7	H23	106.491
H24	C8	H25	107.828	H24	C8	H26	107.828
H25	C8	H26	107.772	H27	C9	H28	107.828
H27	C9	H29	107.828	H28	C9	H29	107.772

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.283
2	C	-0.280
3	C	-0.280
4	C	-0.270
5	C	-0.270
6	C	-0.269
7	C	-0.269
8	C	-0.569
9	C	-0.569
10	H	0.146
11	H	0.146
12	H	0.145
13	H	0.145
14	H	0.145
15	H	0.145
16	H	0.145
17	H	0.145
18	H	0.145
19	H	0.145
20	H	0.150
21	H	0.150
22	H	0.150
23	H	0.150
24	H	0.175
25	H	0.165
26	H	0.165
27	H	0.175
28	H	0.165
29	H	0.165

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	-0.072	0.072
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-60.948	0.000	0.000
y	0.000	-64.528	0.000
z	0.000	0.000	-63.122

Traceless
	x	y	z
x	2.877	0.000	0.000
y	0.000	-2.493	0.000
z	0.000	0.000	-0.384

Polar
3z²-r²	-0.768
x²-y²	3.580
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.848	0.000	0.000
y	0.000	16.626	0.000
z	0.000	0.000	12.268

<r²> (average value of r²) Å²

<r²>	948.095
(<r²>)^1/2	30.791

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: HF/LANL2DZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C9H20 (Nonane)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)