CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/3-21G

	hartrees
Energy at 0K	-352.499958
Energy at 298.15K	-352.521757
HF Energy	-352.219572
Nuclear repulsion energy	442.165322

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=FULL/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3137	2987	42.92
2	A₁	3071	2924	141.72
3	A₁	3069	2922	17.64
4	A₁	3063	2916	10.51
5	A₁	3053	2906	0.95
6	A₁	3052	2905	0.25
7	A₁	1594	1518	13.28
8	A₁	1588	1512	0.93
9	A₁	1576	1500	0.13
10	A₁	1568	1493	0.00
11	A₁	1564	1489	0.01
12	A₁	1481	1410	4.30
13	A₁	1424	1355	0.71
14	A₁	1413	1346	0.43
15	A₁	1348	1283	0.00
16	A₁	1175	1118	1.41
17	A₁	1063	1012	0.40
18	A₁	1029	980	0.64
19	A₁	1017	968	0.01
20	A₁	897	854	0.94
21	A₁	509	484	0.05
22	A₁	297	283	0.06
23	A₁	242	230	0.01
24	A₁	63	60	0.01
25	A₂	3139	2989	0.00
26	A₂	3113	2964	0.00
27	A₂	3093	2945	0.00
28	A₂	3077	2929	0.00
29	A₂	1588	1512	0.00
30	A₂	1398	1331	0.00
31	A₂	1381	1315	0.00
32	A₂	1364	1299	0.00
33	A₂	1283	1221	0.00
34	A₂	1106	1053	0.00
35	A₂	955	909	0.00
36	A₂	813	774	0.00
37	A₂	757	720	0.00
38	A₂	252	240	0.00
39	A₂	169	161	0.00
40	A₂	102	97	0.00
41	A₂	69	66	0.00
42	B₁	3140	2989	149.47
43	B₁	3123	2973	78.55
44	B₁	3104	2955	1.02
45	B₁	3084	2936	0.06
46	B₁	3075	2927	0.01
47	B₁	1588	1512	15.04
48	B₁	1394	1327	0.08
49	B₁	1387	1321	0.69
50	B₁	1326	1263	0.00
51	B₁	1251	1191	0.19
52	B₁	1036	986	0.85
53	B₁	877	835	1.35
54	B₁	773	736	2.04
55	B₁	752	716	9.41
56	B₁	252	240	0.00
57	B₁	161	153	0.00
58	B₁	125	119	0.00
59	B₁	44	42	0.00
60	B₂	3137	2987	29.03
61	B₂	3070	2923	32.50
62	B₂	3069	2921	5.14
63	B₂	3057	2910	0.17
64	B₂	3051	2904	0.00
65	B₂	1593	1517	1.84
66	B₂	1582	1506	0.96
67	B₂	1570	1495	0.25
68	B₂	1564	1489	0.00
69	B₂	1481	1410	3.24
70	B₂	1426	1357	0.99
71	B₂	1415	1347	0.35
72	B₂	1386	1320	0.53
73	B₂	1302	1240	0.48
74	B₂	1140	1085	15.47
75	B₂	1058	1008	0.01
76	B₂	1048	998	0.00
77	B₂	976	929	0.03
78	B₂	912	868	2.54
79	B₂	463	441	0.12
80	B₂	406	386	0.05
81	B₂	164	156	0.00

Unscaled Zero Point Vibrational Energy (zpe) 61656.7 cm^-1
Scaled (by 0.952) 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 B2PLYP=FULL/3-21G

A	B	C
0.30613	0.01142	0.01122

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

Geometric Data calculated at B2PLYP=FULL/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.365
C2	0.000	1.286	-0.491
C3	0.000	-1.286	-0.491
C4	0.000	2.571	0.366
C5	0.000	-2.571	0.366
C6	0.000	3.858	-0.488
C7	0.000	-3.858	-0.488
C8	0.000	5.134	0.382
C9	0.000	-5.134	0.382
H10	0.884	0.000	1.015
H11	-0.884	0.000	1.015
H12	0.884	1.286	-1.142
H13	-0.884	1.286	-1.142
H14	-0.884	-1.286	-1.142
H15	0.884	-1.286	-1.142
H16	0.883	2.571	1.017
H17	-0.883	2.571	1.017
H18	-0.883	-2.571	1.017
H19	0.883	-2.571	1.017
H20	-0.883	3.855	-1.139
H21	0.883	3.855	-1.139
H22	0.883	-3.855	-1.139
H23	-0.883	-3.855	-1.139
H24	0.000	6.035	-0.238
H25	-0.886	5.157	1.024
H26	0.886	5.157	1.024
H27	0.000	-6.035	-0.238
H28	0.886	-5.157	1.024
H29	-0.886	-5.157	1.024

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		1.5447	1.5447	2.5707	2.5707	3.9509	3.9509	5.1336	5.1336	1.0972	1.0972	2.1689	2.1689	2.1689	2.1689	2.7954	2.7954	2.7954	2.7954	4.2313	4.2313	4.2313	4.2313	6.0650	5.2744	5.2744	6.0650	5.2744	5.2744
C2	1.5447		2.5714	1.5446	3.9505	2.5720	5.1434	3.9458	6.4784	2.1689	2.1689	1.0972	1.0972	2.7957	2.7957	2.1692	2.1692	4.2340	4.2340	2.7931	2.7931	5.2564	5.2564	4.7561	4.2511	4.2511	7.3251	6.6780	6.6780
C3	1.5447	2.5714		3.9505	1.5446	5.1434	2.5720	6.4784	3.9458	2.1689	2.1689	2.7957	2.7957	1.0972	1.0972	4.2340	4.2340	2.1692	2.1692	5.2564	5.2564	2.7931	2.7931	7.3251	6.6780	6.6780	4.7561	4.2511	4.2511
C4	2.5707	1.5446	3.9505		5.1414	1.5446	6.4849	2.5629	7.7043	2.7949	2.7949	2.1690	2.1690	4.2339	4.2339	1.0973	1.0973	5.2573	5.2573	2.1662	2.1662	6.6586	6.6586	3.5164	2.8125	2.8125	8.6268	7.8066	7.8066
C5	2.5707	3.9505	1.5446	5.1414		6.4849	1.5446	7.7043	2.5629	2.7949	2.7949	4.2339	4.2339	2.1690	2.1690	5.2573	5.2573	1.0973	1.0973	6.6586	6.6586	2.1662	2.1662	8.6268	7.8066	7.8066	3.5164	2.8125	2.8125
C6	3.9509	2.5720	5.1434	1.5446	6.4849		7.7154	1.5446	9.0333	4.2337	4.2337	2.7969	2.7969	5.2595	5.2595	2.1683	2.1683	6.6612	6.6612	1.0962	1.0962	7.7906	7.7906	2.1917	2.1821	2.1821	9.8959	9.1840	9.1840
C7	3.9509	5.1434	2.5720	6.4849	1.5446	7.7154		9.0333	1.5446	4.2337	4.2337	5.2595	5.2595	2.7969	2.7969	6.6612	6.6612	2.1683	2.1683	7.7906	7.7906	1.0962	1.0962	9.8959	9.1840	9.1840	2.1917	2.1821	2.1821
C8	5.1336	3.9458	6.4784	2.5629	7.7043	1.5446	9.0333		10.2672	5.2474	5.2474	4.2319	4.2319	6.6567	6.6567	2.7840	2.7840	7.7808	7.7808	2.1738	2.1738	9.1594	9.1594	1.0939	1.0945	1.0945	11.1858	10.3491	10.3491
C9	5.1336	6.4784	3.9458	7.7043	2.5629	9.0333	1.5446	10.2672		5.2474	5.2474	6.6567	6.6567	4.2319	4.2319	7.7808	7.7808	2.7840	2.7840	9.1594	9.1594	2.1738	2.1738	11.1858	10.3491	10.3491	1.0939	1.0945	1.0945
H10	1.0972	2.1689	2.1689	2.7949	2.7949	4.2337	4.2337	5.2474	5.2474		1.7671	2.5115	3.0708	3.0708	2.5115	2.5708	3.1195	3.1195	2.5708	4.7565	4.4164	4.4164	4.7565	6.2267	5.4527	5.1575	6.2267	5.1575	5.4527
H11	1.0972	2.1689	2.1689	2.7949	2.7949	4.2337	4.2337	5.2474	5.2474	1.7671		3.0708	2.5115	2.5115	3.0708	3.1195	2.5708	2.5708	3.1195	4.4164	4.7565	4.7565	4.4164	6.2267	5.1575	5.4527	6.2267	5.4527	5.1575
H12	2.1689	1.0972	2.7957	2.1690	4.2339	2.7969	5.2595	4.2319	6.6567	2.5115	3.0708		1.7671	3.1201	2.5715	2.5120	3.0712	4.7596	4.4195	3.1181	2.5697	5.1412	5.4361	4.9147	4.7762	4.4362	7.4291	6.7974	7.0240
H13	2.1689	1.0972	2.7957	2.1690	4.2339	2.7969	5.2595	4.2319	6.6567	3.0708	2.5115	1.7671		2.5715	3.1201	3.0712	2.5120	4.4195	4.7596	2.5697	3.1181	5.4361	5.1412	4.9147	4.4362	4.7762	7.4291	7.0240	6.7974
H14	2.1689	2.7957	1.0972	4.2339	2.1690	5.2595	2.7969	6.6567	4.2319	3.0708	2.5115	3.1201	2.5715		1.7671	4.7596	4.4195	2.5120	3.0712	5.1412	5.4361	3.1181	2.5697	7.4291	6.7974	7.0240	4.9147	4.7762	4.4362
H15	2.1689	2.7957	1.0972	4.2339	2.1690	5.2595	2.7969	6.6567	4.2319	2.5115	3.0708	2.5715	3.1201	1.7671		4.4195	4.7596	3.0712	2.5120	5.4361	5.1412	2.5697	3.1181	7.4291	7.0240	6.7974	4.9147	4.4362	4.7762
H16	2.7954	2.1692	4.2340	1.0973	5.2573	2.1683	6.6612	2.7840	7.7808	2.5708	3.1195	2.5120	3.0712	4.7596	4.4195		1.7668	5.4368	5.1417	3.0681	2.5090	6.7780	7.0043	3.7886	3.1341	2.5866	8.7415	7.7283	7.9283
H17	2.7954	2.1692	4.2340	1.0973	5.2573	2.1683	6.6612	2.7840	7.7808	3.1195	2.5708	3.0712	2.5120	4.4195	4.7596	1.7668		5.1417	5.4368	2.5090	3.0681	7.0043	6.7780	3.7886	2.5866	3.1341	8.7415	7.9283	7.7283
H18	2.7954	4.2340	2.1692	5.2573	1.0973	6.6612	2.1683	7.7808	2.7840	3.1195	2.5708	4.7596	4.4195	2.5120	3.0712	5.4368	5.1417		1.7668	6.7780	7.0043	3.0681	2.5090	8.7415	7.7283	7.9283	3.7886	3.1341	2.5866
H19	2.7954	4.2340	2.1692	5.2573	1.0973	6.6612	2.1683	7.7808	2.7840	2.5708	3.1195	4.4195	4.7596	3.0712	2.5120	5.1417	5.4368	1.7668		7.0043	6.7780	2.5090	3.0681	8.7415	7.9283	7.7283	3.7886	2.5866	3.1341
H20	4.2313	2.7931	5.2564	2.1662	6.6586	1.0962	7.7906	2.1738	9.1594	4.7565	4.4164	3.1181	2.5697	5.1412	5.4361	3.0681	2.5090	6.7780	7.0043		1.7651	7.9103	7.7109	2.5182	2.5241	3.0822	9.9705	9.4360	9.2687
H21	4.2313	2.7931	5.2564	2.1662	6.6586	1.0962	7.7906	2.1738	9.1594	4.4164	4.7565	2.5697	3.1181	5.4361	5.1412	2.5090	3.0681	7.0043	6.7780	1.7651		7.7109	7.9103	2.5182	3.0822	2.5241	9.9705	9.2687	9.4360
H22	4.2313	5.2564	2.7931	6.6586	2.1662	7.7906	1.0962	9.1594	2.1738	4.4164	4.7565	5.1412	5.4361	3.1181	2.5697	6.7780	7.0043	3.0681	2.5090	7.9103	7.7109		1.7651	9.9705	9.4360	9.2687	2.5182	2.5241	3.0822
H23	4.2313	5.2564	2.7931	6.6586	2.1662	7.7906	1.0962	9.1594	2.1738	4.7565	4.4164	5.4361	5.1412	2.5697	3.1181	7.0043	6.7780	2.5090	3.0681	7.7109	7.9103	1.7651		9.9705	9.2687	9.4360	2.5182	3.0822	2.5241
H24	6.0650	4.7561	7.3251	3.5164	8.6268	2.1917	9.8959	1.0939	11.1858	6.2267	6.2267	4.9147	4.9147	7.4291	7.4291	3.7886	3.7886	8.7415	8.7415	2.5182	2.5182	9.9705	9.9705		1.7739	1.7739	12.0700	11.2981	11.2981
H25	5.2744	4.2511	6.6780	2.8125	7.8066	2.1821	9.1840	1.0945	10.3491	5.4527	5.1575	4.7762	4.4362	6.7974	7.0240	3.1341	2.5866	7.7283	7.9283	2.5241	3.0822	9.4360	9.2687	1.7739		1.7727	11.2981	10.4661	10.3149
H26	5.2744	4.2511	6.6780	2.8125	7.8066	2.1821	9.1840	1.0945	10.3491	5.1575	5.4527	4.4362	4.7762	7.0240	6.7974	2.5866	3.1341	7.9283	7.7283	3.0822	2.5241	9.2687	9.4360	1.7739	1.7727		11.2981	10.3149	10.4661
H27	6.0650	7.3251	4.7561	8.6268	3.5164	9.8959	2.1917	11.1858	1.0939	6.2267	6.2267	7.4291	7.4291	4.9147	4.9147	8.7415	8.7415	3.7886	3.7886	9.9705	9.9705	2.5182	2.5182	12.0700	11.2981	11.2981		1.7739	1.7739
H28	5.2744	6.6780	4.2511	7.8066	2.8125	9.1840	2.1821	10.3491	1.0945	5.1575	5.4527	6.7974	7.0240	4.7762	4.4362	7.7283	7.9283	3.1341	2.5866	9.4360	9.2687	2.5241	3.0822	11.2981	10.4661	10.3149	1.7739		1.7727
H29	5.2744	6.6780	4.2511	7.8066	2.8125	9.1840	2.1821	10.3491	1.0945	5.4527	5.1575	7.0240	6.7974	4.4362	4.7762	7.9283	7.7283	2.5866	3.1341	9.2687	9.4360	3.0822	2.5241	11.2981	10.3149	10.4661	1.7739	1.7727

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.638	C1	C2	H12	109.189
C1	C2	H13	109.189	C1	C3	C5	112.638
C1	C3	H14	109.189	C1	C3	H15	109.189
C2	C1	C3	112.674	C2	C1	H10	109.188
C2	C1	H11	109.188	C2	C4	C6	112.729
C2	C4	H16	109.220	C2	C4	H17	109.220
C3	C1	H10	109.188	C3	C1	H11	109.188
C3	C5	C7	112.729	C3	C5	H18	109.220
C3	C5	H19	109.220	C4	C2	H12	109.204
C4	C2	H13	109.204	C4	C6	C8	112.123
C4	C6	H20	109.043	C4	C6	H21	109.043
C5	C3	H14	109.204	C5	C3	H15	109.204
C5	C7	C9	112.123	C5	C7	H22	109.043
C5	C7	H23	109.043	C6	C4	H16	109.142
C6	C4	H17	109.142	C6	C8	H24	111.185
C6	C8	H25	110.391	C6	C8	H26	110.391
C7	C5	H14	96.273	C7	C5	H15	96.273
C7	C9	H27	111.185	C7	C9	H28	110.391
C7	C9	H29	110.391	C8	C6	H20	109.632
C8	C6	H21	109.632	C9	C7	H22	109.632
C9	C7	H23	109.632	H10	C1	H11	107.270
H12	C2	H13	107.272	H14	C3	H15	107.272
H16	C4	H17	107.238	H18	C5	H19	107.238
H20	C6	H21	107.243	H22	C7	H23	107.243
H24	C8	H25	108.311	H24	C8	H26	108.311
H25	C8	H26	108.160	H27	C9	H28	108.311
H27	C9	H29	108.311	H28	C9	H29	108.160

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: B2PLYP=FULL/3-21G

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: B2PLYP=FULL/3-21G

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)