CCCBDB calculation results Page

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

Energy calculated at B97D3/3-21G

	hartrees
Energy at 0K	-235.654981
Energy at 298.15K	-235.669960
HF Energy	-235.654981
Nuclear repulsion energy

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 B97D3/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3057	3005	0.00
2	A_g	2985	2934	0.00
3	A_g	2983	2932	0.00
4	A_g	2970	2919	0.00
5	A_g	1543	1517	0.00
6	A_g	1523	1497	0.00
7	A_g	1514	1488	0.00
8	A_g	1429	1405	0.00
9	A_g	1373	1349	0.00
10	A_g	1349	1326	0.00
11	A_g	1150	1131	0.00
12	A_g	1040	1022	0.00
13	A_g	976	959	0.00
14	A_g	903	887	0.00
15	A_g	364	358	0.00
16	A_g	297	292	0.00
17	A_u	3061	3009	172.48
18	A_u	3037	2985	17.71
19	A_u	3004	2953	0.01
20	A_u	1539	1513	15.71
21	A_u	1355	1332	0.66
22	A_u	1270	1248	0.12
23	A_u	1044	1026	1.18
24	A_u	821	807	2.63
25	A_u	735	722	8.31
26	A_u	253	249	0.00
27	A_u	94	93	0.00
28	A_u	63	62	0.00
29	B_g	3058	3006	0.00
30	B_g	3020	2969	0.00
31	B_g	2994	2944	0.00
32	B_g	1540	1513	0.00
33	B_g	1351	1328	0.00
34	B_g	1327	1304	0.00
35	B_g	1210	1189	0.00
36	B_g	928	912	0.00
37	B_g	753	740	0.00
38	B_g	242	238	0.00
39	B_g	142	139	0.00
40	B_u	3057	3005	89.72
41	B_u	2989	2938	134.37
42	B_u	2984	2933	39.81
43	B_u	2973	2922	2.08
44	B_u	1545	1519	11.29
45	B_u	1533	1507	1.89
46	B_u	1514	1489	0.23
47	B_u	1428	1404	7.32
48	B_u	1377	1353	3.29
49	B_u	1292	1270	0.27
50	B_u	1077	1059	14.42
51	B_u	1020	1003	0.16
52	B_u	869	854	3.68
53	B_u	469	461	0.17
54	B_u	132	130	0.05

Unscaled Zero Point Vibrational Energy (zpe) 41274.5 cm^-1
Scaled (by 0.983) Zero Point Vibrational Energy (zpe) 40572.9 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 B97D3/3-21G

A	B	C
0.47438	0.03741	0.03610

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

Geometric Data calculated at B97D3/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.443	2.899	0.000
C2	-1.443	-2.899	0.000
C3	0.008	0.773	0.000
C4	-0.008	-0.773	0.000
C5	-1.443	-1.352	0.000
C6	1.443	1.352	0.000
H7	-2.469	-3.298	0.000
H8	2.469	3.298	0.000
H9	0.921	3.281	0.892
H10	0.921	3.281	-0.892
H11	-0.921	-3.281	-0.892
H12	-0.921	-3.281	0.892
H13	1.981	0.980	-0.888
H14	1.981	0.980	0.888
H15	-1.981	-0.980	-0.888
H16	-1.981	-0.980	0.888
H17	-0.532	1.142	0.889
H18	-0.532	1.142	-0.889
H19	0.532	-1.142	-0.889
H20	0.532	-1.142	0.889

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		6.4765	2.5648	3.9484	5.1382	1.5468	7.3282	1.1006	1.1013	1.1013	6.6766	6.6766	2.1816	2.1816	5.2498	5.2498	2.7885	2.7885	4.2371	4.2371
C2	6.4765		3.9484	2.5648	1.5468	5.1382	1.1006	7.3282	6.6766	6.6766	1.1013	1.1013	5.2498	5.2498	2.1816	2.1816	4.2371	4.2371	2.7885	2.7885
C3	2.5648	3.9484		1.5460	2.5734	1.5471	4.7652	3.5254	2.8141	2.8141	4.2537	4.2537	2.1732	2.1732	2.7964	2.7964	1.1038	1.1038	2.1755	2.1755
C4	3.9484	2.5648	1.5460		1.5471	2.5734	3.5254	4.7652	4.2537	4.2537	2.8141	2.8141	2.7964	2.7964	2.1732	2.1732	2.1755	2.1755	1.1038	1.1038
C5	5.1382	1.5468	2.5734	1.5471		3.9550	2.1995	6.0765	5.2775	5.2775	2.1879	2.1879	4.2369	4.2369	1.1029	1.1029	2.8005	2.8005	2.1758	2.1758
C6	1.5468	5.1382	1.5471	2.5734	3.9550		6.0765	2.1995	2.1879	2.1879	5.2775	5.2775	1.1029	1.1029	4.2369	4.2369	2.1758	2.1758	2.8005	2.8005
H7	7.3282	1.1006	4.7652	3.5254	2.1995	6.0765		8.2390	7.4545	7.4545	1.7859	1.7859	6.2362	6.2362	2.5293	2.5293	4.9251	4.9251	3.8000	3.8000
H8	1.1006	7.3282	3.5254	4.7652	6.0765	2.1995	8.2390		1.7859	1.7859	7.4545	7.4545	2.5293	2.5293	6.2362	6.2362	3.8000	3.8000	4.9251	4.9251
H9	1.1013	6.6766	2.8141	4.2537	5.2775	2.1879	7.4545	1.7859		1.7834	7.0452	6.8158	3.0956	2.5327	5.4544	5.1558	2.5857	3.1394	4.7841	4.4405
H10	1.1013	6.6766	2.8141	4.2537	5.2775	2.1879	7.4545	1.7859	1.7834		6.8158	7.0452	2.5327	3.0956	5.1558	5.4544	3.1394	2.5857	4.4405	4.7841
H11	6.6766	1.1013	4.2537	2.8141	2.1879	5.2775	1.7859	7.4545	7.0452	6.8158		1.7834	5.1558	5.4544	2.5327	3.0956	4.7841	4.4405	2.5857	3.1394
H12	6.6766	1.1013	4.2537	2.8141	2.1879	5.2775	1.7859	7.4545	6.8158	7.0452	1.7834		5.4544	5.1558	3.0956	2.5327	4.4405	4.7841	3.1394	2.5857
H13	2.1816	5.2498	2.1732	2.7964	4.2369	1.1029	6.2362	2.5293	3.0956	2.5327	5.1558	5.4544		1.7764	4.4203	4.7639	3.0819	2.5180	2.5701	3.1246
H14	2.1816	5.2498	2.1732	2.7964	4.2369	1.1029	6.2362	2.5293	2.5327	3.0956	5.4544	5.1558	1.7764		4.7639	4.4203	2.5180	3.0819	3.1246	2.5701
H15	5.2498	2.1816	2.7964	2.1732	1.1029	4.2369	2.5293	6.2362	5.4544	5.1558	2.5327	3.0956	4.4203	4.7639		1.7764	3.1246	2.5701	2.5180	3.0819
H16	5.2498	2.1816	2.7964	2.1732	1.1029	4.2369	2.5293	6.2362	5.1558	5.4544	3.0956	2.5327	4.7639	4.4203	1.7764		2.5701	3.1246	3.0819	2.5180
H17	2.7885	4.2371	1.1038	2.1755	2.8005	2.1758	4.9251	3.8000	2.5857	3.1394	4.7841	4.4405	3.0819	2.5180	3.1246	2.5701		1.7775	3.0842	2.5204
H18	2.7885	4.2371	1.1038	2.1755	2.8005	2.1758	4.9251	3.8000	3.1394	2.5857	4.4405	4.7841	2.5180	3.0819	2.5701	3.1246	1.7775		2.5204	3.0842
H19	4.2371	2.7885	2.1755	1.1038	2.1758	2.8005	3.8000	4.9251	4.7841	4.4405	2.5857	3.1394	2.5701	3.1246	2.5180	3.0819	3.0842	2.5204		1.7775
H20	4.2371	2.7885	2.1755	1.1038	2.1758	2.8005	3.8000	4.9251	4.4405	4.7841	3.1394	2.5857	3.1246	2.5701	3.0819	2.5180	2.5204	3.0842	1.7775

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	112.450	C1	C6	H13	109.689
C1	C6	H14	109.689	C2	C5	C4	112.450
C2	C5	H15	109.689	C2	C5	H16	109.689
C3	C4	C5	113.021	C3	C4	H19	109.244
C3	C4	H20	109.244	C3	C6	H13	109.055
C3	C6	H14	109.055	C4	C3	C6	113.021
C4	C3	H17	109.244	C4	C3	H18	109.244
C4	C5	H15	109.055	C4	C5	H16	109.055
C5	C2	H7	111.430	C5	C2	H11	110.576
C5	C2	H12	110.576	C5	C4	H19	109.213
C5	C4	H20	109.213	C6	C1	H8	111.430
C6	C1	H9	110.576	C6	C1	H10	110.576
C6	C3	H17	109.213	C6	C3	H18	109.213
H7	C2	H11	108.131	H7	C2	H12	108.131
H8	C1	H9	108.131	H8	C1	H10	108.131
H9	C1	H10	107.875	H11	C2	H12	107.875
H13	C6	H14	106.735	H15	C5	H16	106.735
H17	C3	H18	106.710	H19	C4	H20	106.710

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.573
2	C	-0.573
3	C	-0.372
4	C	-0.372
5	C	-0.394
6	C	-0.394
7	H	0.192
8	H	0.192
9	H	0.192
10	H	0.192
11	H	0.192
12	H	0.192
13	H	0.192
14	H	0.192
15	H	0.192
16	H	0.192
17	H	0.189
18	H	0.189
19	H	0.189
20	H	0.189

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	-41.508	-0.094	0.000
y	-0.094	-42.162	0.000
z	0.000	0.000	-40.802

Traceless
	x	y	z
x	-0.026	-0.094	0.000
y	-0.094	-1.007	0.000
z	0.000	0.000	1.032

Polar
3z²-r²	2.065
x²-y²	0.654
xy	-0.094
xz	0.000
yz	0.000

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

	x	y	z
x	9.289	1.241	0.000
y	1.241	10.651	0.000
z	0.000	0.000	8.368

<r²> (average value of r²) Å²

<r²>	321.629
(<r²>)^1/2	17.934

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: B97D3/3-21G

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 C6H14 (Hexane)

using model chemistry: B97D3/3-21G

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)