CCCBDB calculation results Page

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

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-234.070976
Energy at 298.15K	-234.085335
Nuclear repulsion energy	256.351701

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 BLYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3380	3127	0.00
2	A_g	3369	3117	0.00
3	A_g	3239	2997	0.00
4	A_g	3210	2970	0.00
5	A_g	1661	1537	0.00
6	A_g	1652	1528	0.00
7	A_g	1542	1427	0.00
8	A_g	1464	1355	0.00
9	A_g	1272	1177	0.00
10	A_g	1246	1153	0.00
11	A_g	986	912	0.00
12	A_g	782	723	0.00
13	A_g	498	460	0.00
14	A_g	362	335	0.00
15	A_g	218	202	0.00
16	A_u	3378	3126	5.12
17	A_u	3367	3116	0.11
18	A_u	3211	2970	10.17
19	A_u	1653	1529	1.59
20	A_u	1642	1519	0.76
21	A_u	1522	1408	0.05
22	A_u	1420	1314	7.32
23	A_u	1131	1047	3.78
24	A_u	1023	946	0.23
25	A_u	988	914	3.17
26	A_u	278	257	0.01
27	A_u	192	178	0.03
28	A_u	52	48	0.00
29	B_g	3374	3121	0.00
30	B_g	3367	3115	0.00
31	B_g	3208	2968	0.00
32	B_g	1646	1523	0.00
33	B_g	1641	1519	0.00
34	B_g	1517	1404	0.00
35	B_g	1432	1325	0.00
36	B_g	1222	1130	0.00
37	B_g	1008	932	0.00
38	B_g	981	908	0.00
39	B_g	423	392	0.00
40	B_g	191	177	0.00
41	B_u	3376	3123	12.78
42	B_u	3369	3117	18.48
43	B_u	3252	3009	13.40
44	B_u	3208	2968	7.06
45	B_u	1652	1528	5.46
46	B_u	1649	1526	9.74
47	B_u	1533	1418	1.07
48	B_u	1377	1274	16.82
49	B_u	1233	1141	17.87
50	B_u	1060	981	10.17
51	B_u	904	836	1.66
52	B_u	401	371	0.18
53	B_u	350	324	0.73
54	B_u	201	186	0.03

Unscaled Zero Point Vibrational Energy (zpe) 44156.9 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 40854.0 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 BLYP/STO-3G

A	B	C
0.13382	0.09141	0.05944

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.243	0.760	0.000
C2	0.243	-0.760	0.000
H3	-1.359	0.760	0.000
H4	1.359	-0.760	0.000
C5	0.243	1.533	1.286
C6	0.243	1.533	-1.286
C7	-0.243	-1.533	1.286
C8	-0.243	-1.533	-1.286
H9	1.349	1.506	1.364
H10	1.349	1.506	-1.364
H11	-1.349	-1.506	1.364
H12	-1.349	-1.506	-1.364
H13	-0.073	2.594	1.232
H14	-0.185	1.094	2.207
H15	-0.073	2.594	-1.232
H16	-0.185	1.094	-2.207
H17	0.073	-2.594	1.232
H18	0.185	-1.094	2.207
H19	0.073	-2.594	-1.232
H20	0.185	-1.094	-2.207

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		1.5956	1.1154	2.2082	1.5771	1.5771	2.6287	2.6287	2.2253	2.2253	2.8661	2.8661	2.2161	2.2330	2.2161	2.2330	3.5871	2.9139	3.5871	2.9139
C2	1.5956		2.2082	1.1154	2.6287	2.6287	1.5771	1.5771	2.8661	2.8661	2.2253	2.2253	3.5871	2.9139	3.5871	2.9139	2.2161	2.2330	2.2161	2.2330
H3	1.1154	2.2082		3.1136	2.1947	2.1947	2.8556	2.8556	3.1222	3.1222	2.6444	2.6444	2.5561	2.5220	2.5561	2.5220	3.8495	3.2697	3.8495	3.2697
H4	2.2082	1.1154	3.1136		2.8556	2.8556	2.1947	2.1947	2.6444	2.6444	3.1222	3.1222	3.8495	3.2697	3.8495	3.2697	2.5561	2.5220	2.5561	2.5220
C5	1.5771	2.6287	2.1947	2.8556		2.5710	3.1046	4.0310	1.1088	2.8711	3.4314	4.3346	1.1087	1.1072	2.7500	3.5462	4.1312	2.7844	4.8374	4.3706
C6	1.5771	2.6287	2.1947	2.8556	2.5710		4.0310	3.1046	2.8711	1.1088	4.3346	3.4314	2.7500	3.5462	1.1087	1.1072	4.8374	4.3706	4.1312	2.7844
C7	2.6287	1.5771	2.8556	2.1947	3.1046	4.0310		2.5710	3.4314	4.3346	1.1088	2.8711	4.1312	2.7844	4.8374	4.3706	1.1087	1.1072	2.7500	3.5462
C8	2.6287	1.5771	2.8556	2.1947	4.0310	3.1046	2.5710		4.3346	3.4314	2.8711	1.1088	4.8374	4.3706	4.1312	2.7844	2.7500	3.5462	1.1087	1.1072
H9	2.2253	2.8661	3.1222	2.6444	1.1088	2.8711	3.4314	4.3346		2.7280	4.0429	4.8772	1.7961	1.7983	3.1537	3.9085	4.2957	2.9701	5.0172	4.5677
H10	2.2253	2.8661	3.1222	2.6444	2.8711	1.1088	4.3346	3.4314	2.7280		4.8772	4.0429	3.1537	3.9085	1.7961	1.7983	5.0172	4.5677	4.2957	2.9701
H11	2.8661	2.2253	2.6444	3.1222	3.4314	4.3346	1.1088	2.8711	4.0429	4.8772		2.7280	4.2957	2.9701	5.0172	4.5677	1.7961	1.7983	3.1537	3.9085
H12	2.8661	2.2253	2.6444	3.1222	4.3346	3.4314	2.8711	1.1088	4.8772	4.0429	2.7280		5.0172	4.5677	4.2957	2.9701	3.1537	3.9085	1.7961	1.7983
H13	2.2161	3.5871	2.5561	3.8495	1.1087	2.7500	4.1312	4.8374	1.7961	3.1537	4.2957	5.0172		1.7932	2.4632	3.7536	5.1906	3.8236	5.7454	5.0491
H14	2.2330	2.9139	2.5220	3.2697	1.1072	3.5462	2.7844	4.3706	1.7983	3.9085	2.9701	4.5677	1.7932		3.7536	4.4143	3.8236	2.2186	5.0491	4.9405
H15	2.2161	3.5871	2.5561	3.8495	2.7500	1.1087	4.8374	4.1312	3.1537	1.7961	5.0172	4.2957	2.4632	3.7536		1.7932	5.7454	5.0491	5.1906	3.8236
H16	2.2330	2.9139	2.5220	3.2697	3.5462	1.1072	4.3706	2.7844	3.9085	1.7983	4.5677	2.9701	3.7536	4.4143	1.7932		5.0491	4.9405	3.8236	2.2186
H17	3.5871	2.2161	3.8495	2.5561	4.1312	4.8374	1.1087	2.7500	4.2957	5.0172	1.7961	3.1537	5.1906	3.8236	5.7454	5.0491		1.7932	2.4632	3.7536
H18	2.9139	2.2330	3.2697	2.5220	2.7844	4.3706	1.1072	3.5462	2.9701	4.5677	1.7983	3.9085	3.8236	2.2186	5.0491	4.9405	1.7932		3.7536	4.4143
H19	3.5871	2.2161	3.8495	2.5561	4.8374	4.1312	2.7500	1.1087	5.0172	4.2957	3.1537	1.7961	5.7454	5.0491	5.1906	3.8236	2.4632	3.7536		1.7932
H20	2.9139	2.2330	3.2697	2.5220	4.3706	2.7844	3.5462	1.1072	4.5677	2.9701	3.9085	1.7983	5.0491	4.9405	3.8236	2.2186	3.7536	4.4143	1.7932

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	107.760	C1	C2	C7	111.894
C1	C2	C8	111.894	C1	C5	H9	110.680
C1	C5	H13	109.970	C1	C5	H14	111.378
C1	C6	H10	110.680	C1	C6	H15	109.970
C1	C6	H16	111.378	C2	C1	H3	107.760
C2	C1	C5	111.894	C2	C1	C6	111.894
C2	C7	H11	110.680	C2	C7	H17	109.970
C2	C7	H18	111.378	C2	C8	H12	110.680
C2	C8	H19	109.970	C2	C8	H20	111.378
H3	C1	C5	107.968	H3	C1	C6	107.968
H4	C2	C7	107.968	H4	C2	C8	107.968
C5	C1	C6	109.195	C7	C2	C8	109.195
H9	C5	H13	108.187	H9	C5	H14	108.482
H10	C6	H15	108.187	H10	C6	H16	108.482
H11	C7	H17	108.187	H11	C7	H18	108.482
H12	C8	H19	108.187	H12	C8	H20	108.482
H13	C5	H14	108.043	H15	C6	H16	108.043
H17	C7	H18	108.043	H19	C8	H20	108.043

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.043
2	C	-0.043
3	H	0.062
4	H	0.062
5	C	-0.213
6	C	-0.213
7	C	-0.213
8	C	-0.213
9	H	0.067
10	H	0.067
11	H	0.067
12	H	0.067
13	H	0.068
14	H	0.069
15	H	0.068
16	H	0.069
17	H	0.068
18	H	0.069
19	H	0.068
20	H	0.069

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	-38.374	-0.157	0.000
y	-0.157	-38.751	0.000
z	0.000	0.000	-39.030

Traceless
	x	y	z
x	0.516	-0.157	0.000
y	-0.157	-0.048	0.000
z	0.000	0.000	-0.468

Polar
3z²-r²	-0.936
x²-y²	0.376
xy	-0.157
xz	0.000
yz	0.000

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

	x	y	z
x	4.574	0.099	0.000
y	0.099	5.593	0.000
z	0.000	0.000	5.273

<r²> (average value of r²) Å²

<r²>	215.365
(<r²>)^1/2	14.675

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

using model chemistry: BLYP/STO-3G

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: BLYP/STO-3G

States and conformations

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