CCCBDB calculation results Page

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

Energy calculated at B2PLYP/cc-pVTZ

	hartrees
Energy at 0K	-236.923382
Energy at 298.15K	-236.938443
HF Energy	-236.576772
Nuclear repulsion energy	244.492719

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3117	2990	0.00
2	A_g	3045	2922	0.00
3	A_g	3035	2912	0.00
4	A_g	3019	2896	0.00
5	A_g	1522	1460	0.00
6	A_g	1505	1444	0.00
7	A_g	1497	1436	0.00
8	A_g	1424	1366	0.00
9	A_g	1409	1352	0.00
10	A_g	1349	1294	0.00
11	A_g	1171	1123	0.00
12	A_g	1085	1041	0.00
13	A_g	1024	983	0.00
14	A_g	914	877	0.00
15	A_g	368	353	0.00
16	A_g	295	283	0.00
17	A_u	3113	2986	122.53
18	A_u	3081	2956	68.11
19	A_u	3053	2929	0.25
20	A_u	1514	1452	13.37
21	A_u	1345	1291	0.88
22	A_u	1264	1212	0.02
23	A_u	1021	979	0.31
24	A_u	812	779	0.98
25	A_u	736	707	3.99
26	A_u	252	242	0.00
27	A_u	99	95	0.00
28	A_u	72	69	0.01
29	B_g	3112	2986	0.00
30	B_g	3069	2944	0.00
31	B_g	3041	2918	0.00
32	B_g	1514	1453	0.00
33	B_g	1341	1287	0.00
34	B_g	1318	1265	0.00
35	B_g	1217	1168	0.00
36	B_g	913	876	0.00
37	B_g	751	720	0.00
38	B_g	241	231	0.00
39	B_g	147	141	0.00
40	B_u	3117	2990	79.42
41	B_u	3045	2922	88.74
42	B_u	3039	2915	91.40
43	B_u	3023	2900	9.25
44	B_u	1527	1465	9.76
45	B_u	1513	1452	1.56
46	B_u	1498	1437	0.31
47	B_u	1422	1364	4.80
48	B_u	1397	1340	1.89
49	B_u	1282	1230	2.22
50	B_u	1087	1043	3.78
51	B_u	1064	1021	0.19
52	B_u	898	862	2.78
53	B_u	465	447	0.06
54	B_u	131	126	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41656.1 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 39964.8 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/cc-pVTZ

A	B	C
0.49062	0.03797	0.03667

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

Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.411	2.882	0.000
C2	-1.411	-2.882	0.000
C3	0.006	0.762	0.000
C4	-0.006	-0.762	0.000
C5	-1.411	-1.357	0.000
C6	1.411	1.357	0.000
H7	-2.424	-3.281	0.000
H8	2.424	3.281	0.000
H9	0.899	3.273	0.880
H10	0.899	3.273	-0.880
H11	-0.899	-3.273	-0.880
H12	-0.899	-3.273	0.880
H13	1.955	0.991	-0.874
H14	1.955	0.991	0.874
H15	-1.955	-0.991	-0.874
H16	-1.955	-0.991	0.874
H17	-0.540	1.129	0.875
H18	-0.540	1.129	-0.875
H19	0.540	-1.129	-0.875
H20	0.540	-1.129	0.875

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		6.4170	2.5425	3.9099	5.0919	1.5248	7.2585	1.0894	1.0904	1.0904	6.6322	6.6322	2.1528	2.1528	5.2052	5.2052	2.7646	2.7646	4.1959	4.1959
C2	6.4170		3.9099	2.5425	1.5248	5.0919	1.0894	7.2585	6.6322	6.6322	1.0904	1.0904	5.2052	5.2052	2.1528	2.1528	4.1959	4.1959	2.7646	2.7646
C3	2.5425	3.9099		1.5250	2.5494	1.5253	4.7176	3.4915	2.8059	2.8059	4.2280	4.2280	2.1484	2.1484	2.7724	2.7724	1.0940	1.0940	2.1507	2.1507
C4	3.9099	2.5425	1.5250		1.5253	2.5494	3.4915	4.7176	4.2280	4.2280	2.8059	2.8059	2.7724	2.7724	2.1484	2.1484	2.1507	2.1507	1.0940	1.0940
C5	5.0919	1.5248	2.5494	1.5253		3.9149	2.1746	6.0181	5.2481	5.2481	2.1695	2.1695	4.1963	4.1963	1.0927	1.0927	2.7751	2.7751	2.1498	2.1498
C6	1.5248	5.0919	1.5253	2.5494	3.9149		6.0181	2.1746	2.1695	2.1695	5.2481	5.2481	1.0927	1.0927	4.1963	4.1963	2.1498	2.1498	2.7751	2.7751
H7	7.2585	1.0894	4.7176	3.4915	2.1746	6.0181		8.1588	7.4005	7.4005	1.7611	1.7611	6.1803	6.1803	2.4953	2.4953	4.8744	4.8744	3.7660	3.7660
H8	1.0894	7.2585	3.4915	4.7176	6.0181	2.1746	8.1588		1.7611	1.7611	7.4005	7.4005	2.4953	2.4953	6.1803	6.1803	3.7660	3.7660	4.8744	4.8744
H9	1.0904	6.6322	2.8059	4.2280	5.2481	2.1695	7.4005	1.7611		1.7596	7.0123	6.7880	3.0656	2.5144	5.4225	5.1311	2.5821	3.1217	4.7517	4.4160
H10	1.0904	6.6322	2.8059	4.2280	5.2481	2.1695	7.4005	1.7611	1.7596		6.7880	7.0123	2.5144	3.0656	5.1311	5.4225	3.1217	2.5821	4.4160	4.7517
H11	6.6322	1.0904	4.2280	2.8059	2.1695	5.2481	1.7611	7.4005	7.0123	6.7880		1.7596	5.1311	5.4225	2.5144	3.0656	4.7517	4.4160	2.5821	3.1217
H12	6.6322	1.0904	4.2280	2.8059	2.1695	5.2481	1.7611	7.4005	6.7880	7.0123	1.7596		5.4225	5.1311	3.0656	2.5144	4.4160	4.7517	3.1217	2.5821
H13	2.1528	5.2052	2.1484	2.7724	4.1963	1.0927	6.1803	2.4953	3.0656	2.5144	5.1311	5.4225		1.7478	4.3845	4.7200	3.0499	2.4988	2.5490	3.0911
H14	2.1528	5.2052	2.1484	2.7724	4.1963	1.0927	6.1803	2.4953	2.5144	3.0656	5.4225	5.1311	1.7478		4.7200	4.3845	2.4988	3.0499	3.0911	2.5490
H15	5.2052	2.1528	2.7724	2.1484	1.0927	4.1963	2.4953	6.1803	5.4225	5.1311	2.5144	3.0656	4.3845	4.7200		1.7478	3.0911	2.5490	2.4988	3.0499
H16	5.2052	2.1528	2.7724	2.1484	1.0927	4.1963	2.4953	6.1803	5.1311	5.4225	3.0656	2.5144	4.7200	4.3845	1.7478		2.5490	3.0911	3.0499	2.4988
H17	2.7646	4.1959	1.0940	2.1507	2.7751	2.1498	4.8744	3.7660	2.5821	3.1217	4.7517	4.4160	3.0499	2.4988	3.0911	2.5490		1.7493	3.0527	2.5018
H18	2.7646	4.1959	1.0940	2.1507	2.7751	2.1498	4.8744	3.7660	3.1217	2.5821	4.4160	4.7517	2.4988	3.0499	2.5490	3.0911	1.7493		2.5018	3.0527
H19	4.1959	2.7646	2.1507	1.0940	2.1498	2.7751	3.7660	4.8744	4.7517	4.4160	2.5821	3.1217	2.5490	3.0911	2.4988	3.0499	3.0527	2.5018		1.7493
H20	4.1959	2.7646	2.1507	1.0940	2.1498	2.7751	3.7660	4.8744	4.4160	4.7517	3.1217	2.5821	3.0911	2.5490	3.0499	2.4988	2.5018	3.0527	1.7493

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	112.936	C1	C6	H13	109.557
C1	C6	H14	109.557	C2	C5	C4	112.936
C2	C5	H15	109.557	C2	C5	H16	109.557
C3	C4	C5	113.396	C3	C4	H19	109.305
C3	C4	H20	109.305	C3	C6	H13	109.178
C3	C6	H14	109.178	C4	C3	C6	113.396
C4	C3	H17	109.305	C4	C3	H18	109.305
C4	C5	H15	109.178	C4	C5	H16	109.178
C5	C2	H7	111.493	C5	C2	H11	111.019
C5	C2	H12	111.019	C5	C4	H19	109.208
C5	C4	H20	109.208	C6	C1	H8	111.493
C6	C1	H9	111.019	C6	C1	H10	111.019
C6	C3	H17	109.208	C6	C3	H18	109.208
H7	C2	H11	107.781	H7	C2	H12	107.781
H8	C1	H9	107.781	H8	C1	H10	107.781
H9	C1	H10	107.575	H11	C2	H12	107.575
H13	C6	H14	106.211	H15	C5	H16	106.211
H17	C3	H18	106.163	H19	C4	H20	106.163

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.310
2	C	-0.310
3	C	-0.158
4	C	-0.158
5	C	-0.163
6	C	-0.163
7	H	0.102
8	H	0.102
9	H	0.092
10	H	0.092
11	H	0.092
12	H	0.092
13	H	0.088
14	H	0.088
15	H	0.088
16	H	0.088
17	H	0.085
18	H	0.085
19	H	0.085
20	H	0.085

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	10.893	1.338	0.000
y	1.338	12.684	0.000
z	0.000	0.000	9.617

<r²> (average value of r²) Å²

<r²>	317.722
(<r²>)^1/2	17.825

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: B2PLYP/cc-pVTZ

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: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)