CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G**

	hartrees
Energy at 0K	-236.940440
Energy at 298.15K	-236.955415
Nuclear repulsion energy	244.528432

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 B1B95/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3141	2999	0.00
2	A_g	3057	2919	0.00
3	A_g	3046	2908	0.00
4	A_g	3029	2892	0.00
5	A_g	1515	1447	0.00
6	A_g	1498	1430	0.00
7	A_g	1492	1424	0.00
8	A_g	1417	1353	0.00
9	A_g	1416	1352	0.00
10	A_g	1333	1273	0.00
11	A_g	1167	1114	0.00
12	A_g	1094	1045	0.00
13	A_g	1039	992	0.00
14	A_g	910	869	0.00
15	A_g	364	348	0.00
16	A_g	288	275	0.00
17	A_u	3135	2994	105.73
18	A_u	3099	2959	81.85
19	A_u	3073	2934	0.44
20	A_u	1506	1438	13.40
21	A_u	1333	1273	0.94
22	A_u	1252	1195	0.00
23	A_u	1012	967	0.60
24	A_u	802	765	1.64
25	A_u	731	698	5.50
26	A_u	255	244	0.00
27	A_u	102	97	0.00
28	A_u	71	68	0.01
29	B_g	3135	2993	0.00
30	B_g	3089	2949	0.00
31	B_g	3059	2921	0.00
32	B_g	1507	1438	0.00
33	B_g	1329	1269	0.00
34	B_g	1306	1247	0.00
35	B_g	1205	1151	0.00
36	B_g	903	862	0.00
37	B_g	743	709	0.00
38	B_g	244	233	0.00
39	B_g	147	140	0.00
40	B_u	3141	2999	72.78
41	B_u	3057	2918	79.58
42	B_u	3049	2911	95.11
43	B_u	3034	2897	13.33
44	B_u	1519	1451	6.97
45	B_u	1507	1439	1.21
46	B_u	1491	1424	0.45
47	B_u	1418	1354	5.15
48	B_u	1389	1326	1.54
49	B_u	1263	1205	3.73
50	B_u	1089	1040	3.52
51	B_u	1068	1020	2.26
52	B_u	905	864	4.05
53	B_u	455	434	0.08
54	B_u	127	122	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41677.0 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 39793.2 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 B1B95/6-31G**

A	B	C
0.48982	0.03806	0.03675

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

Geometric Data calculated at B1B95/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.409	2.882	0.000
C2	-1.409	-2.882	0.000
C3	0.006	0.762	0.000
C4	-0.006	-0.762	0.000
C5	-1.409	-1.360	0.000
C6	1.409	1.360	0.000
H7	-2.424	-3.286	0.000
H8	2.424	3.286	0.000
H9	0.895	3.276	0.882
H10	0.895	3.276	-0.882
H11	-0.895	-3.276	-0.882
H12	-0.895	-3.276	0.882
H13	1.957	0.992	-0.875
H14	1.957	0.992	0.875
H15	-1.957	-0.992	-0.875
H16	-1.957	-0.992	0.875
H17	-0.544	1.130	0.876
H18	-0.544	1.130	-0.876
H19	0.544	-1.130	-0.876
H20	0.544	-1.130	0.876

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		6.4158	2.5419	3.9091	5.0921	1.5224	7.2618	1.0927	1.0938	1.0938	6.6334	6.6334	2.1542	2.1542	5.2058	5.2058	2.7657	2.7657	4.1965	4.1965
C2	6.4158		3.9091	2.5419	1.5224	5.0921	1.0927	7.2618	6.6334	6.6334	1.0938	1.0938	5.2058	5.2058	2.1542	2.1542	4.1965	4.1965	2.7657	2.7657
C3	2.5419	3.9091		1.5239	2.5502	1.5245	4.7214	3.4951	2.8083	2.8083	4.2300	4.2300	2.1505	2.1505	2.7743	2.7743	1.0977	1.0977	2.1527	2.1527
C4	3.9091	2.5419	1.5239		1.5245	2.5502	3.4951	4.7214	4.2300	4.2300	2.8083	2.8083	2.7743	2.7743	2.1505	2.1505	2.1527	2.1527	1.0977	1.0977
C5	5.0921	1.5224	2.5502	1.5245		3.9157	2.1774	6.0226	5.2508	5.2508	2.1710	2.1710	4.1981	4.1981	1.0964	1.0964	2.7772	2.7772	2.1521	2.1521
C6	1.5224	5.0921	1.5245	2.5502	3.9157		6.0226	2.1774	2.1710	2.1710	5.2508	5.2508	1.0964	1.0964	4.1981	4.1981	2.1521	2.1521	2.7772	2.7772
H7	7.2618	1.0927	4.7214	3.4951	2.1774	6.0226		8.1665	7.4059	7.4059	1.7653	1.7653	6.1854	6.1854	2.4995	2.4995	4.8787	4.8787	3.7713	3.7713
H8	1.0927	7.2618	3.4951	4.7214	6.0226	2.1774	8.1665		1.7653	1.7653	7.4059	7.4059	2.4995	2.4995	6.1854	6.1854	3.7713	3.7713	4.8787	4.8787
H9	1.0938	6.6334	2.8083	4.2300	5.2508	2.1710	7.4059	1.7653		1.7634	7.0168	6.7916	3.0713	2.5191	5.4251	5.1327	2.5835	3.1247	4.7562	4.4195
H10	1.0938	6.6334	2.8083	4.2300	5.2508	2.1710	7.4059	1.7653	1.7634		6.7916	7.0168	2.5191	3.0713	5.1327	5.4251	3.1247	2.5835	4.4195	4.7562
H11	6.6334	1.0938	4.2300	2.8083	2.1710	5.2508	1.7653	7.4059	7.0168	6.7916		1.7634	5.1327	5.4251	2.5191	3.0713	4.7562	4.4195	2.5835	3.1247
H12	6.6334	1.0938	4.2300	2.8083	2.1710	5.2508	1.7653	7.4059	6.7916	7.0168	1.7634		5.4251	5.1327	3.0713	2.5191	4.4195	4.7562	3.1247	2.5835
H13	2.1542	5.2058	2.1505	2.7743	4.1981	1.0964	6.1854	2.4995	3.0713	2.5191	5.1327	5.4251		1.7504	4.3882	4.7244	3.0560	2.5046	2.5492	3.0927
H14	2.1542	5.2058	2.1505	2.7743	4.1981	1.0964	6.1854	2.4995	2.5191	3.0713	5.4251	5.1327	1.7504		4.7244	4.3882	2.5046	3.0560	3.0927	2.5492
H15	5.2058	2.1542	2.7743	2.1505	1.0964	4.1981	2.4995	6.1854	5.4251	5.1327	2.5191	3.0713	4.3882	4.7244		1.7504	3.0927	2.5492	2.5046	3.0560
H16	5.2058	2.1542	2.7743	2.1505	1.0964	4.1981	2.4995	6.1854	5.1327	5.4251	3.0713	2.5191	4.7244	4.3882	1.7504		2.5492	3.0927	3.0560	2.5046
H17	2.7657	4.1965	1.0977	2.1527	2.7772	2.1521	4.8787	3.7713	2.5835	3.1247	4.7562	4.4195	3.0560	2.5046	3.0927	2.5492		1.7518	3.0588	2.5074
H18	2.7657	4.1965	1.0977	2.1527	2.7772	2.1521	4.8787	3.7713	3.1247	2.5835	4.4195	4.7562	2.5046	3.0560	2.5492	3.0927	1.7518		2.5074	3.0588
H19	4.1965	2.7657	2.1527	1.0977	2.1521	2.7772	3.7713	4.8787	4.7562	4.4195	2.5835	3.1247	2.5492	3.0927	2.5046	3.0560	3.0588	2.5074		1.7518
H20	4.1965	2.7657	2.1527	1.0977	2.1521	2.7772	3.7713	4.8787	4.4195	4.7562	3.1247	2.5835	3.0927	2.5492	3.0560	2.5046	2.5074	3.0588	1.7518

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	113.083	C1	C6	H13	109.613
C1	C6	H14	109.613	C2	C5	C4	113.083
C2	C5	H15	109.613	C2	C5	H16	109.613
C3	C4	C5	113.563	C3	C4	H19	109.324
C3	C4	H20	109.324	C3	C6	H13	109.182
C3	C6	H14	109.182	C4	C3	C6	113.563
C4	C3	H17	109.324	C4	C3	H18	109.324
C4	C5	H15	109.182	C4	C5	H16	109.182
C5	C2	H7	111.686	C5	C2	H11	111.098
C5	C2	H12	111.098	C5	C4	H19	109.237
C5	C4	H20	109.237	C6	C1	H8	111.686
C6	C1	H9	111.098	C6	C1	H10	111.098
C6	C3	H17	109.237	C6	C3	H18	109.237
H7	C2	H11	107.668	H7	C2	H12	107.668
H8	C1	H9	107.668	H8	C1	H10	107.668
H9	C1	H10	107.427	H11	C2	H12	107.427
H13	C6	H14	105.916	H15	C5	H16	105.916
H17	C3	H18	105.868	H19	C4	H20	105.868

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.362
2	C	-0.362
3	C	-0.209
4	C	-0.209
5	C	-0.221
6	C	-0.221
7	H	0.117
8	H	0.117
9	H	0.118
10	H	0.118
11	H	0.118
12	H	0.118
13	H	0.112
14	H	0.112
15	H	0.112
16	H	0.112
17	H	0.108
18	H	0.108
19	H	0.108
20	H	0.108

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	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.205	-0.049	0.000
y	-0.049	-42.006	0.000
z	0.000	0.000	-40.501

Traceless
	x	y	z
x	0.049	-0.049	0.000
y	-0.049	-1.153	0.000
z	0.000	0.000	1.104

Polar
3z²-r²	2.209
x²-y²	0.802
xy	-0.049
xz	0.000
yz	0.000

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

	x	y	z
x	9.721	1.205	0.000
y	1.205	11.138	0.000
z	0.000	0.000	8.778

<r²> (average value of r²) Å²

<r²>	316.466
(<r²>)^1/2	17.789

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: B1B95/6-31G**

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: B1B95/6-31G**

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)