CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-237.108310
Energy at 298.15K	-237.123360
Nuclear repulsion energy	261.440893

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 B3LYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3123	3011	0.00
2	A_g	3094	2983	0.00
3	A_g	3033	2924	0.00
4	A_g	2982	2876	0.00
5	A_g	1530	1476	0.00
6	A_g	1508	1454	0.00
7	A_g	1428	1377	0.00
8	A_g	1377	1328	0.00
9	A_g	1210	1167	0.00
10	A_g	1192	1150	0.00
11	A_g	945	911	0.00
12	A_g	755	728	0.00
13	A_g	498	480	0.00
14	A_g	387	373	0.00
15	A_g	240	231	0.00
16	A_u	3123	3011	69.50
17	A_u	3088	2977	1.22
18	A_u	3026	2918	54.02
19	A_u	1511	1457	5.19
20	A_u	1487	1434	2.20
21	A_u	1408	1358	10.15
22	A_u	1337	1289	3.86
23	A_u	1077	1039	3.02
24	A_u	972	937	0.16
25	A_u	930	897	1.92
26	A_u	308	297	0.00
27	A_u	198	191	0.02
28	A_u	59	57	0.00
29	B_g	3109	2998	0.00
30	B_g	3088	2977	0.00
31	B_g	3026	2917	0.00
32	B_g	1497	1443	0.00
33	B_g	1492	1438	0.00
34	B_g	1402	1352	0.00
35	B_g	1353	1305	0.00
36	B_g	1170	1128	0.00
37	B_g	959	925	0.00
38	B_g	923	890	0.00
39	B_g	425	410	0.00
40	B_g	203	195	0.00
41	B_u	3112	3001	78.80
42	B_u	3095	2985	162.94
43	B_u	3030	2922	87.71
44	B_u	2996	2888	38.83
45	B_u	1516	1462	22.93
46	B_u	1506	1453	18.82
47	B_u	1421	1370	15.34
48	B_u	1308	1261	6.65
49	B_u	1175	1133	7.58
50	B_u	1004	968	4.79
51	B_u	868	837	1.51
52	B_u	408	393	0.03
53	B_u	354	341	0.08
54	B_u	220	212	0.04

Unscaled Zero Point Vibrational Energy (zpe) 41244.1 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 39767.6 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 B3LYP/6-31+G**

A	B	C
0.13974	0.09519	0.06195

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.777	0.000
C2	0.000	-0.777	0.000
H3	-1.054	1.099	0.000
H4	1.054	-1.099	0.000
C5	0.671	1.364	1.255
C6	0.671	1.364	-1.255
C7	-0.671	-1.364	1.255
C8	-0.671	-1.364	-1.255
H9	1.708	1.016	1.342
H10	1.708	1.016	-1.342
H11	-1.708	-1.016	1.342
H12	-1.708	-1.016	-1.342
H13	0.694	2.458	1.204
H14	0.148	1.091	2.176
H15	0.694	2.458	-1.204
H16	0.148	1.091	-2.176
H17	-0.694	-2.458	1.204
H18	-0.148	-1.091	2.176
H19	-0.694	-2.458	-1.204
H20	-0.148	-1.091	-2.176

Atom - Atom Distances (Å)

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.5537	1.1021	2.1519	1.5393	1.5393	2.5704	2.5704	2.1857	2.1857	2.8167	2.8167	2.1808	2.2040	2.1808	2.2040	3.5205	2.8721	3.5205	2.8721
C2	1.5537		2.1519	1.1021	2.5704	2.5704	1.5393	1.5393	2.8167	2.8167	2.1857	2.1857	3.5205	2.8721	3.5205	2.8721	2.1808	2.2040	2.1808	2.2040
H3	1.1021	2.1519		3.0457	2.1492	2.1492	2.7908	2.7908	3.0722	3.0722	2.5891	2.5891	2.5196	2.4862	2.5196	2.4862	3.7726	3.2182	3.7726	3.2182
H4	2.1519	1.1021	3.0457		2.7908	2.7908	2.1492	2.1492	2.5891	2.5891	3.0722	3.0722	3.7726	3.2182	3.7726	3.2182	2.5196	2.4862	2.5196	2.4862
C5	1.5393	2.5704	2.1492	2.7908		2.5106	3.0390	3.9419	1.0980	2.8187	3.3657	4.2506	1.0957	1.0935	2.6917	3.4820	4.0579	2.7468	4.7446	4.2981
C6	1.5393	2.5704	2.1492	2.7908	2.5106		3.9419	3.0390	2.8187	1.0980	4.2506	3.3657	2.6917	3.4820	1.0957	1.0935	4.7446	4.2981	4.0579	2.7468
C7	2.5704	1.5393	2.7908	2.1492	3.0390	3.9419		2.5106	3.3657	4.2506	1.0980	2.8187	4.0579	2.7468	4.7446	4.2981	1.0957	1.0935	2.6917	3.4820
C8	2.5704	1.5393	2.7908	2.1492	3.9419	3.0390	2.5106		4.2506	3.3657	2.8187	1.0980	4.7446	4.2981	4.0579	2.7468	2.6917	3.4820	1.0957	1.0935
H9	2.1857	2.8167	3.0722	2.5891	1.0980	2.8187	3.3657	4.2506		2.6845	3.9751	4.7966	1.7687	1.7710	3.0970	3.8499	4.2255	2.9295	4.9313	4.5019
H10	2.1857	2.8167	3.0722	2.5891	2.8187	1.0980	4.2506	3.3657	2.6845		4.7966	3.9751	3.0970	3.8499	1.7687	1.7710	4.9313	4.5019	4.2255	2.9295
H11	2.8167	2.1857	2.5891	3.0722	3.3657	4.2506	1.0980	2.8187	3.9751	4.7966		2.6845	4.2255	2.9295	4.9313	4.5019	1.7687	1.7710	3.0970	3.8499
H12	2.8167	2.1857	2.5891	3.0722	4.2506	3.3657	2.8187	1.0980	4.7966	3.9751	2.6845		4.9313	4.5019	4.2255	2.9295	3.0970	3.8499	1.7687	1.7710
H13	2.1808	3.5205	2.5196	3.7726	1.0957	2.6917	4.0579	4.7446	1.7687	3.0970	4.2255	4.9313		1.7639	2.4076	3.6867	5.1077	3.7751	5.6467	4.9731
H14	2.2040	2.8721	2.4862	3.2182	1.0935	3.4820	2.7468	4.2981	1.7710	3.8499	2.9295	4.5019	1.7639		3.6867	4.3529	3.7751	2.2026	4.9731	4.8785
H15	2.1808	3.5205	2.5196	3.7726	2.6917	1.0957	4.7446	4.0579	3.0970	1.7687	4.9313	4.2255	2.4076	3.6867		1.7639	5.6467	4.9731	5.1077	3.7751
H16	2.2040	2.8721	2.4862	3.2182	3.4820	1.0935	4.2981	2.7468	3.8499	1.7710	4.5019	2.9295	3.6867	4.3529	1.7639		4.9731	4.8785	3.7751	2.2026
H17	3.5205	2.1808	3.7726	2.5196	4.0579	4.7446	1.0957	2.6917	4.2255	4.9313	1.7687	3.0970	5.1077	3.7751	5.6467	4.9731		1.7639	2.4076	3.6867
H18	2.8721	2.2040	3.2182	2.4862	2.7468	4.2981	1.0935	3.4820	2.9295	4.5019	1.7710	3.8499	3.7751	2.2026	4.9731	4.8785	1.7639		3.6867	4.3529
H19	3.5205	2.1808	3.7726	2.5196	4.7446	4.0579	2.6917	1.0957	4.9313	4.2255	3.0970	1.7687	5.6467	4.9731	5.1077	3.7751	2.4076	3.6867		1.7639
H20	2.8721	2.2040	3.2182	2.4862	4.2981	2.7468	3.4820	1.0935	4.5019	2.9295	3.8499	1.7710	4.9731	4.8785	3.7751	2.2026	3.6867	4.3529	1.7639

picture of Butane, 2,3-dimethyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	107.013	C1	C2	C7	112.404
C1	C2	C8	112.404	C1	C5	H9	110.829
C1	C5	H13	110.579	C1	C5	H14	112.575
C1	C6	H10	110.829	C1	C6	H15	110.579
C1	C6	H16	112.575	C2	C1	H3	107.013
C2	C1	C5	112.404	C2	C1	C6	112.404
C2	C7	H11	110.829	C2	C7	H17	110.579
C2	C7	H18	112.575	C2	C8	H12	110.829
C2	C8	H19	110.579	C2	C8	H20	112.575
H3	C1	C5	107.759	H3	C1	C6	107.759
H4	C2	C7	107.759	H4	C2	C8	107.759
C5	C1	C6	109.268	C7	C2	C8	109.268
H9	C5	H13	107.464	H9	C5	H14	107.828
H10	C6	H15	107.464	H10	C6	H16	107.828
H11	C7	H17	107.464	H11	C7	H18	107.828
H12	C8	H19	107.464	H12	C8	H20	107.828
H13	C5	H14	107.354	H15	C6	H16	107.354
H17	C7	H18	107.354	H19	C8	H20	107.354

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken	ESP
1	C	0.264	0.350
2	C	0.264	0.361
3	H	0.122	-0.053
4	H	0.122	-0.052
5	C	-0.618	-0.409
6	C	-0.618	-0.409
7	C	-0.618	-0.424
8	C	-0.618	-0.424
9	H	0.144	0.079
10	H	0.144	0.079
11	H	0.144	0.084
12	H	0.144	0.084
13	H	0.140	0.095
14	H	0.141	0.085
15	H	0.140	0.095
16	H	0.141	0.085
17	H	0.140	0.098
18	H	0.141	0.089
19	H	0.140	0.098
20	H	0.141	0.089

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	0.002	0.001	0.000	0.002

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.612	-0.553	0.000
y	-0.553	-42.621	0.000
z	0.000	0.000	-43.197

Traceless
	x	y	z
x	0.296	-0.553	0.000
y	-0.553	0.284	0.000
z	0.000	0.000	-0.580

Polar
3z²-r²	-1.160
x²-y²	0.008
xy	-0.553
xz	0.000
yz	0.000

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

	x	y	z
x	10.003	0.845	0.000
y	0.845	11.391	0.000
z	0.000	0.000	11.189

<r²> (average value of r²) Å²

<r²>	210.543
(<r²>)^1/2	14.510

All results from a given calculation for C₆H₁₄ (Butane, 2,3-dimethyl-)

using model chemistry: B3LYP/6-31+G**

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 (Butane, 2,3-dimethyl-)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₄ (Butane, 2,3-dimethyl-)