CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-236.364565
Energy at 298.15K	-236.379638
HF Energy	-235.444348
Nuclear repulsion energy	244.841536

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 MP2/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3167	3002	0.00
2	A_g	3077	2917	0.00
3	A_g	3074	2914	0.00
4	A_g	3057	2898	0.00
5	A_g	1529	1449	0.00
6	A_g	1514	1435	0.00
7	A_g	1507	1428	0.00
8	A_g	1436	1361	0.00
9	A_g	1429	1354	0.00
10	A_g	1359	1288	0.00
11	A_g	1187	1125	0.00
12	A_g	1106	1048	0.00
13	A_g	1043	989	0.00
14	A_g	925	877	0.00
15	A_g	373	353	0.00
16	A_g	298	283	0.00
17	A_u	3165	3000	105.44
18	A_u	3134	2971	65.79
19	A_u	3109	2947	0.75
20	A_u	1522	1443	13.97
21	A_u	1350	1279	1.24
22	A_u	1272	1206	0.08
23	A_u	1024	971	0.21
24	A_u	827	784	0.53
25	A_u	743	705	2.33
26	A_u	251	238	0.00
27	A_u	94	89	0.00
28	A_u	66	63	0.01
29	B_g	3165	3000	0.00
30	B_g	3124	2961	0.00
31	B_g	3096	2935	0.00
32	B_g	1523	1444	0.00
33	B_g	1340	1270	0.00
34	B_g	1325	1256	0.00
35	B_g	1231	1167	0.00
36	B_g	925	877	0.00
37	B_g	765	726	0.00
38	B_g	241	228	0.00
39	B_g	142	135	0.00
40	B_u	3167	3002	69.12
41	B_u	3078	2917	133.06
42	B_u	3076	2916	31.70
43	B_u	3062	2902	13.36
44	B_u	1533	1453	10.76
45	B_u	1521	1441	1.17
46	B_u	1507	1429	0.17
47	B_u	1434	1359	5.94
48	B_u	1412	1339	1.23
49	B_u	1281	1214	1.90
50	B_u	1102	1044	3.01
51	B_u	1080	1024	0.40
52	B_u	912	865	2.39
53	B_u	470	445	0.02
54	B_u	130	123	0.01

Unscaled Zero Point Vibrational Energy (zpe) 42138.9 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 39943.5 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 MP2/TZVP

A	B	C
0.48946	0.03818	0.03686

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

Geometric Data calculated at MP2/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.422	2.900	0.000
C2	-1.422	-2.900	0.000
C3	0.011	0.766	0.000
C4	-0.011	-0.766	0.000
C5	-1.422	-1.365	0.000
C6	1.422	1.365	0.000
H7	-2.434	-3.307	0.000
H8	2.434	3.307	0.000
H9	0.902	3.277	0.881
H10	0.902	3.277	-0.881
H11	-0.902	-3.277	-0.881
H12	-0.902	-3.277	0.881
H13	1.950	1.003	-0.884
H14	1.950	1.003	0.884
H15	-1.950	-1.003	-0.884
H16	-1.950	-1.003	0.884
H17	-0.527	1.128	0.880
H18	-0.527	1.128	-0.880
H19	0.527	-1.128	-0.880
H20	0.527	-1.128	0.880

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		6.4595	2.5585	3.9356	5.1261	1.5350	7.3068	1.0903	1.0907	1.0907	6.6580	6.6580	2.1581	2.1581	5.2333	5.2333	2.7771	2.7771	4.2189	4.2189
C2	6.4595		3.9356	2.5585	1.5350	5.1261	1.0903	7.3068	6.6580	6.6580	1.0907	1.0907	5.2333	5.2333	2.1581	2.1581	4.2189	4.2189	2.7771	2.7771
C3	2.5585	3.9356		1.5314	2.5676	1.5330	4.7499	3.5110	2.8065	2.8065	4.2369	4.2369	2.1443	2.1443	2.7850	2.7850	1.0931	1.0931	2.1508	2.1508
C4	3.9356	2.5585	1.5314		1.5330	2.5676	3.5110	4.7499	4.2369	4.2369	2.8065	2.8065	2.7850	2.7850	2.1443	2.1443	2.1508	2.1508	1.0931	1.0931
C5	5.1261	1.5350	2.5676	1.5330		3.9421	2.1897	6.0573	5.2651	5.2651	2.1689	2.1689	4.2143	4.2143	1.0915	1.0915	2.7910	2.7910	2.1514	2.1514
C6	1.5350	5.1261	1.5330	2.5676	3.9421		6.0573	2.1897	2.1689	2.1689	5.2651	5.2651	1.0915	1.0915	4.2143	4.2143	2.1514	2.1514	2.7910	2.7910
H7	7.3068	1.0903	4.7499	3.5110	2.1897	6.0573		8.2117	7.4328	7.4328	1.7676	1.7676	6.2109	6.2109	2.5145	2.5145	4.9070	4.9070	3.7797	3.7797
H8	1.0903	7.3068	3.5110	4.7499	6.0573	2.1897	8.2117		1.7676	1.7676	7.4328	7.4328	2.5145	2.5145	6.2109	6.2109	3.7797	3.7797	4.9070	4.9070
H9	1.0907	6.6580	2.8065	4.2369	5.2651	2.1689	7.4328	1.7676		1.7621	7.0222	6.7975	3.0636	2.5038	5.4377	5.1431	2.5804	3.1240	4.7587	4.4209
H10	1.0907	6.6580	2.8065	4.2369	5.2651	2.1689	7.4328	1.7676	1.7621		6.7975	7.0222	2.5038	3.0636	5.1431	5.4377	3.1240	2.5804	4.4209	4.7587
H11	6.6580	1.0907	4.2369	2.8065	2.1689	5.2651	1.7676	7.4328	7.0222	6.7975		1.7621	5.1431	5.4377	2.5038	3.0636	4.7587	4.4209	2.5804	3.1240
H12	6.6580	1.0907	4.2369	2.8065	2.1689	5.2651	1.7676	7.4328	6.7975	7.0222	1.7621		5.4377	5.1431	3.0636	2.5038	4.4209	4.7587	3.1240	2.5804
H13	2.1581	5.2333	2.1443	2.7850	4.2143	1.0915	6.2109	2.5145	3.0636	2.5038	5.1431	5.4377		1.7687	4.3858	4.7290	3.0434	2.4799	2.5627	3.1113
H14	2.1581	5.2333	2.1443	2.7850	4.2143	1.0915	6.2109	2.5145	2.5038	3.0636	5.4377	5.1431	1.7687		4.7290	4.3858	2.4799	3.0434	3.1113	2.5627
H15	5.2333	2.1581	2.7850	2.1443	1.0915	4.2143	2.5145	6.2109	5.4377	5.1431	2.5038	3.0636	4.3858	4.7290		1.7687	3.1113	2.5627	2.4799	3.0434
H16	5.2333	2.1581	2.7850	2.1443	1.0915	4.2143	2.5145	6.2109	5.1431	5.4377	3.0636	2.5038	4.7290	4.3858	1.7687		2.5627	3.1113	3.0434	2.4799
H17	2.7771	4.2189	1.0931	2.1508	2.7910	2.1514	4.9070	3.7797	2.5804	3.1240	4.7587	4.4209	3.0434	2.4799	3.1113	2.5627		1.7600	3.0491	2.4899
H18	2.7771	4.2189	1.0931	2.1508	2.7910	2.1514	4.9070	3.7797	3.1240	2.5804	4.4209	4.7587	2.4799	3.0434	2.5627	3.1113	1.7600		2.4899	3.0491
H19	4.2189	2.7771	2.1508	1.0931	2.1514	2.7910	3.7797	4.9070	4.7587	4.4209	2.5804	3.1240	2.5627	3.1113	2.4799	3.0434	3.0491	2.4899		1.7600
H20	4.2189	2.7771	2.1508	1.0931	2.1514	2.7910	3.7797	4.9070	4.4209	4.7587	3.1240	2.5804	3.1113	2.5627	3.0434	2.4799	2.4899	3.0491	1.7600

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	113.007	C1	C6	H13	109.341
C1	C6	H14	109.341	C2	C5	C4	113.007
C2	C5	H15	109.341	C2	C5	H16	109.341
C3	C4	C5	113.834	C3	C4	H19	108.927
C3	C4	H20	108.927	C3	C6	H13	108.400
C3	C6	H14	108.400	C4	C3	C6	113.834
C4	C3	H17	108.927	C4	C3	H18	108.927
C4	C5	H15	108.400	C4	C5	H16	108.400
C5	C2	H7	111.922	C5	C2	H11	110.232
C5	C2	H12	110.232	C5	C4	H19	108.863
C5	C4	H20	108.863	C6	C1	H8	111.922
C6	C1	H9	110.232	C6	C1	H10	110.232
C6	C3	H17	108.863	C6	C3	H18	108.863
H7	C2	H11	108.283	H7	C2	H12	108.283
H8	C1	H9	108.283	H8	C1	H10	108.283
H9	C1	H10	107.765	H11	C2	H12	107.765
H13	C6	H14	108.238	H15	C5	H16	108.238
H17	C3	H18	107.221	H19	C4	H20	107.221

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: MP2/TZVP

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 C6H14 (Hexane)

using model chemistry: MP2/TZVP

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)