CCCBDB calculation results Page

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

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-236.968226
Energy at 298.15K	-236.983208
Nuclear repulsion energy	244.804152

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3118	2989	0.00
2	A_g	3043	2917	0.00
3	A_g	3033	2908	0.00
4	A_g	3017	2892	0.00
5	A_g	1520	1457	0.00
6	A_g	1501	1439	0.00
7	A_g	1492	1430	0.00
8	A_g	1419	1360	0.00
9	A_g	1414	1356	0.00
10	A_g	1337	1282	0.00
11	A_g	1167	1119	0.00
12	A_g	1094	1049	0.00
13	A_g	1038	995	0.00
14	A_g	910	873	0.00
15	A_g	365	350	0.00
16	A_g	289	277	0.00
17	A_u	3113	2985	151.34
18	A_u	3081	2953	82.28
19	A_u	3052	2926	0.33
20	A_u	1513	1451	18.81
21	A_u	1345	1289	1.10
22	A_u	1256	1204	0.00
23	A_u	1019	977	0.50
24	A_u	803	769	1.46
25	A_u	727	697	5.27
26	A_u	253	242	0.00
27	A_u	100	96	0.00
28	A_u	71	68	0.01
29	B_g	3113	2984	0.00
30	B_g	3069	2941	0.00
31	B_g	3039	2913	0.00
32	B_g	1513	1451	0.00
33	B_g	1341	1286	0.00
34	B_g	1315	1260	0.00
35	B_g	1205	1155	0.00
36	B_g	907	869	0.00
37	B_g	740	710	0.00
38	B_g	242	232	0.00
39	B_g	145	139	0.00
40	B_u	3118	2989	95.91
41	B_u	3043	2917	101.17
42	B_u	3037	2911	110.44
43	B_u	3021	2896	12.47
44	B_u	1523	1460	15.16
45	B_u	1511	1448	1.68
46	B_u	1493	1431	0.32
47	B_u	1419	1360	9.24
48	B_u	1391	1334	0.69
49	B_u	1269	1216	0.89
50	B_u	1090	1045	4.50
51	B_u	1068	1024	2.01
52	B_u	904	867	4.05
53	B_u	456	438	0.04
54	B_u	128	123	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41593.0 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 39871.0 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 B1B95/6-311G*

A	B	C
0.49062	0.03816	0.03684

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.408	2.877	0.000
C2	-1.408	-2.877	0.000
C3	0.007	0.761	0.000
C4	-0.007	-0.761	0.000
C5	-1.408	-1.357	0.000
C6	1.408	1.357	0.000
H7	-2.422	-3.282	0.000
H8	2.422	3.282	0.000
H9	0.895	3.273	0.880
H10	0.895	3.273	-0.880
H11	-0.895	-3.273	-0.880
H12	-0.895	-3.273	0.880
H13	1.957	0.989	-0.874
H14	1.957	0.989	0.874
H15	-1.957	-0.989	-0.874
H16	-1.957	-0.989	0.874
H17	-0.543	1.129	0.874
H18	-0.543	1.129	-0.874
H19	0.543	-1.129	-0.874
H20	0.543	-1.129	0.874

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		6.4067	2.5382	3.9036	5.0849	1.5206	7.2532	1.0918	1.0928	1.0928	6.6263	6.6263	2.1518	2.1518	5.1994	5.1994	2.7616	2.7616	4.1912	4.1912
C2	6.4067		3.9036	2.5382	1.5206	5.0849	1.0918	7.2532	6.6263	6.6263	1.0928	1.0928	5.1994	5.1994	2.1518	2.1518	4.1912	4.1912	2.7616	2.7616
C3	2.5382	3.9036		1.5219	2.5467	1.5225	4.7166	3.4914	2.8063	2.8063	4.2263	4.2263	2.1489	2.1489	2.7715	2.7715	1.0967	1.0967	2.1506	2.1506
C4	3.9036	2.5382	1.5219		1.5225	2.5467	3.4914	4.7166	4.2263	4.2263	2.8063	2.8063	2.7715	2.7715	2.1489	2.1489	2.1506	2.1506	1.0967	1.0967
C5	5.0849	1.5206	2.5467	1.5225		3.9104	2.1763	6.0156	5.2455	5.2455	2.1702	2.1702	4.1937	4.1937	1.0954	1.0954	2.7737	2.7737	2.1500	2.1500
C6	1.5206	5.0849	1.5225	2.5467	3.9104		6.0156	2.1763	2.1702	2.1702	5.2455	5.2455	1.0954	1.0954	4.1937	4.1937	2.1500	2.1500	2.7737	2.7737
H7	7.2532	1.0918	4.7166	3.4914	2.1763	6.0156		8.1582	7.3995	7.3995	1.7621	1.7621	6.1790	6.1790	2.4978	2.4978	4.8742	4.8742	3.7670	3.7670
H8	1.0918	7.2532	3.4914	4.7166	6.0156	2.1763	8.1582		1.7621	1.7621	7.3995	7.3995	2.4978	2.4978	6.1790	6.1790	3.7670	3.7670	4.8742	4.8742
H9	1.0928	6.6263	2.8063	4.2263	5.2455	2.1702	7.3995	1.7621		1.7609	7.0113	6.7866	3.0692	2.5185	5.4201	5.1284	2.5816	3.1216	4.7523	4.4164
H10	1.0928	6.6263	2.8063	4.2263	5.2455	2.1702	7.3995	1.7621	1.7609		6.7866	7.0113	2.5185	3.0692	5.1284	5.4201	3.1216	2.5816	4.4164	4.7523
H11	6.6263	1.0928	4.2263	2.8063	2.1702	5.2455	1.7621	7.3995	7.0113	6.7866		1.7609	5.1284	5.4201	2.5185	3.0692	4.7523	4.4164	2.5816	3.1216
H12	6.6263	1.0928	4.2263	2.8063	2.1702	5.2455	1.7621	7.3995	6.7866	7.0113	1.7609		5.4201	5.1284	3.0692	2.5185	4.4164	4.7523	3.1216	2.5816
H13	2.1518	5.1994	2.1489	2.7715	4.1937	1.0954	6.1790	2.4978	3.0692	2.5185	5.1284	5.4201		1.7476	4.3850	4.7204	3.0537	2.5037	2.5468	3.0891
H14	2.1518	5.1994	2.1489	2.7715	4.1937	1.0954	6.1790	2.4978	2.5185	3.0692	5.4201	5.1284	1.7476		4.7204	4.3850	2.5037	3.0537	3.0891	2.5468
H15	5.1994	2.1518	2.7715	2.1489	1.0954	4.1937	2.4978	6.1790	5.4201	5.1284	2.5185	3.0692	4.3850	4.7204		1.7476	3.0891	2.5468	2.5037	3.0537
H16	5.1994	2.1518	2.7715	2.1489	1.0954	4.1937	2.4978	6.1790	5.1284	5.4201	3.0692	2.5185	4.7204	4.3850	1.7476		2.5468	3.0891	3.0537	2.5037
H17	2.7616	4.1912	1.0967	2.1506	2.7737	2.1500	4.8742	3.7670	2.5816	3.1216	4.7523	4.4164	3.0537	2.5037	3.0891	2.5468		1.7490	3.0561	2.5061
H18	2.7616	4.1912	1.0967	2.1506	2.7737	2.1500	4.8742	3.7670	3.1216	2.5816	4.4164	4.7523	2.5037	3.0537	2.5468	3.0891	1.7490		2.5061	3.0561
H19	4.1912	2.7616	2.1506	1.0967	2.1500	2.7737	3.7670	4.8742	4.7523	4.4164	2.5816	3.1216	2.5468	3.0891	2.5037	3.0537	3.0561	2.5061		1.7490
H20	4.1912	2.7616	2.1506	1.0967	2.1500	2.7737	3.7670	4.8742	4.4164	4.7523	3.1216	2.5816	3.0891	2.5468	3.0537	2.5037	2.5061	3.0561	1.7490

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	113.041	C1	C6	H13	109.612
C1	C6	H14	109.612	C2	C5	C4	113.041
C2	C5	H15	109.612	C2	C5	H16	109.612
C3	C4	C5	113.552	C3	C4	H19	109.355
C3	C4	H20	109.355	C3	C6	H13	109.251
C3	C6	H14	109.251	C4	C3	C6	113.552
C4	C3	H17	109.355	C4	C3	H18	109.355
C4	C5	H15	109.251	C4	C5	H16	109.251
C5	C2	H7	111.777	C5	C2	H11	111.224
C5	C2	H12	111.224	C5	C4	H19	109.262
C5	C4	H20	109.262	C6	C1	H8	111.777
C6	C1	H9	111.224	C6	C1	H10	111.224
C6	C3	H17	109.262	C6	C3	H18	109.262
H7	C2	H11	107.526	H7	C2	H12	107.526
H8	C1	H9	107.526	H8	C1	H10	107.526
H9	C1	H10	107.347	H11	C2	H12	107.347
H13	C6	H14	105.818	H15	C5	H16	105.818
H17	C3	H18	105.762	H19	C4	H20	105.762

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.643
2	C	-0.643
3	C	-0.420
4	C	-0.420
5	C	-0.427
6	C	-0.427
7	H	0.218
8	H	0.218
9	H	0.214
10	H	0.214
11	H	0.214
12	H	0.214
13	H	0.212
14	H	0.212
15	H	0.212
16	H	0.212
17	H	0.210
18	H	0.210
19	H	0.210
20	H	0.210

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	-42.079	-0.034	0.000
y	-0.034	-43.307	0.000
z	0.000	0.000	-41.060

Traceless
	x	y	z
x	0.105	-0.034	0.000
y	-0.034	-1.737	0.000
z	0.000	0.000	1.632

Polar
3z²-r²	3.265
x²-y²	1.228
xy	-0.034
xz	0.000
yz	0.000

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

	x	y	z
x	10.329	1.182	0.000
y	1.182	11.853	0.000
z	0.000	0.000	9.192

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: B1B95/6-311G*

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: B1B95/6-311G*

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)