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	-236.938972
Energy at 298.15K	-236.953924
Nuclear repulsion energy	263.178175

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	3157	3014	0.00
2	A_g	3131	2989	0.00
3	A_g	3057	2919	0.00
4	A_g	3012	2876	0.00
5	A_g	1535	1466	0.00
6	A_g	1510	1441	0.00
7	A_g	1423	1359	0.00
8	A_g	1378	1316	0.00
9	A_g	1215	1160	0.00
10	A_g	1193	1139	0.00
11	A_g	961	918	0.00
12	A_g	765	730	0.00
13	A_g	491	468	0.00
14	A_g	394	376	0.00
15	A_g	236	225	0.00
16	A_u	3157	3014	53.44
17	A_u	3127	2985	1.36
18	A_u	3052	2914	45.67
19	A_u	1513	1444	4.34
20	A_u	1488	1421	1.22
21	A_u	1405	1342	10.00
22	A_u	1336	1275	3.36
23	A_u	1101	1051	1.25
24	A_u	975	931	0.77
25	A_u	923	882	2.60
26	A_u	318	304	0.01
27	A_u	191	182	0.01
28	A_u	59	56	0.00
29	B_g	3140	2998	0.00
30	B_g	3127	2985	0.00
31	B_g	3051	2913	0.00
32	B_g	1496	1428	0.00
33	B_g	1486	1419	0.00
34	B_g	1402	1339	0.00
35	B_g	1349	1288	0.00
36	B_g	1183	1130	0.00
37	B_g	963	919	0.00
38	B_g	914	872	0.00
39	B_g	420	401	0.00
40	B_g	182	174	0.00
41	B_u	3143	3001	79.13
42	B_u	3131	2990	125.95
43	B_u	3053	2915	60.03
44	B_u	3026	2890	38.37
45	B_u	1513	1445	13.29
46	B_u	1504	1436	20.38
47	B_u	1416	1352	13.28
48	B_u	1296	1238	7.26
49	B_u	1177	1124	8.17
50	B_u	993	948	7.46
51	B_u	883	843	2.87
52	B_u	396	378	0.13
53	B_u	338	322	0.05
54	B_u	202	193	0.07

Unscaled Zero Point Vibrational Energy (zpe) 41442.2 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 39569.0 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 B1B95/6-31G**

A	B	C
0.14131	0.09697	0.06299

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	-0.232	0.735	0.000
C2	0.232	-0.735	0.000
H3	-1.332	0.726	0.000
H4	1.332	-0.726	0.000
C5	0.232	1.486	1.247
C6	0.232	1.486	-1.247
C7	-0.232	-1.486	1.247
C8	-0.232	-1.486	-1.247
H9	1.323	1.451	1.338
H10	1.323	1.451	-1.338
H11	-1.323	-1.451	1.338
H12	-1.323	-1.451	-1.338
H13	-0.059	2.539	1.196
H14	-0.193	1.075	2.165
H15	-0.059	2.539	-1.196
H16	-0.193	1.075	-2.165
H17	0.059	-2.539	1.196
H18	0.193	-1.075	2.165
H19	0.059	-2.539	-1.196
H20	0.193	-1.075	-2.165

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		1.5420	1.1000	2.1404	1.5281	1.5281	2.5475	2.5475	2.1728	2.1728	2.7855	2.7855	2.1707	2.1914	2.1707	2.1914	3.4975	2.8537	3.4975	2.8537
C2	1.5420		2.1404	1.1000	2.5475	2.5475	1.5281	1.5281	2.7855	2.7855	2.1728	2.1728	3.4975	2.8537	3.4975	2.8537	2.1707	2.1914	2.1707	2.1914
H3	1.1000	2.1404		3.0340	2.1402	2.1402	2.7673	2.7673	3.0605	3.0605	2.5549	2.5549	2.5174	2.4707	2.5174	2.4707	3.7444	3.2024	3.7444	3.2024
H4	2.1404	1.1000	3.0340		2.7673	2.7673	2.1402	2.1402	2.5549	2.5549	3.0605	3.0605	3.7444	3.2024	3.7444	3.2024	2.5174	2.4707	2.5174	2.4707
C5	1.5281	2.5475	2.1402	2.7673		2.4947	3.0081	3.9080	1.0955	2.8062	3.3245	4.2104	1.0933	1.0914	2.6759	3.4628	4.0288	2.7207	4.7113	4.2664
C6	1.5281	2.5475	2.1402	2.7673	2.4947		3.9080	3.0081	2.8062	1.0955	4.2104	3.3245	2.6759	3.4628	1.0933	1.0914	4.7113	4.2664	4.0288	2.7207
C7	2.5475	1.5281	2.7673	2.1402	3.0081	3.9080		2.4947	3.3245	4.2104	1.0955	2.8062	4.0288	2.7207	4.7113	4.2664	1.0933	1.0914	2.6759	3.4628
C8	2.5475	1.5281	2.7673	2.1402	3.9080	3.0081	2.4947		4.2104	3.3245	2.8062	1.0955	4.7113	4.2664	4.0288	2.7207	2.6759	3.4628	1.0933	1.0914
H9	2.1728	2.7855	3.0605	2.5549	1.0955	2.8062	3.3245	4.2104		2.6757	3.9273	4.7521	1.7646	1.7676	3.0841	3.8351	4.1875	2.8880	4.8921	4.4636
H10	2.1728	2.7855	3.0605	2.5549	2.8062	1.0955	4.2104	3.3245	2.6757		4.7521	3.9273	3.0841	3.8351	1.7646	1.7676	4.8921	4.4636	4.1875	2.8880
H11	2.7855	2.1728	2.5549	3.0605	3.3245	4.2104	1.0955	2.8062	3.9273	4.7521		2.6757	4.1875	2.8880	4.8921	4.4636	1.7646	1.7676	3.0841	3.8351
H12	2.7855	2.1728	2.5549	3.0605	4.2104	3.3245	2.8062	1.0955	4.7521	3.9273	2.6757		4.8921	4.4636	4.1875	2.8880	3.0841	3.8351	1.7646	1.7676
H13	2.1707	3.4975	2.5174	3.7444	1.0933	2.6759	4.0288	4.7113	1.7646	3.0841	4.1875	4.8921		1.7604	2.3911	3.6675	5.0787	3.7499	5.6135	4.9410
H14	2.1914	2.8537	2.4707	3.2024	1.0914	3.4628	2.7207	4.2664	1.7676	3.8351	2.8880	4.4636	1.7604		3.6675	4.3291	3.7499	2.1847	4.9410	4.8491
H15	2.1707	3.4975	2.5174	3.7444	2.6759	1.0933	4.7113	4.0288	3.0841	1.7646	4.8921	4.1875	2.3911	3.6675		1.7604	5.6135	4.9410	5.0787	3.7499
H16	2.1914	2.8537	2.4707	3.2024	3.4628	1.0914	4.2664	2.7207	3.8351	1.7676	4.4636	2.8880	3.6675	4.3291	1.7604		4.9410	4.8491	3.7499	2.1847
H17	3.4975	2.1707	3.7444	2.5174	4.0288	4.7113	1.0933	2.6759	4.1875	4.8921	1.7646	3.0841	5.0787	3.7499	5.6135	4.9410		1.7604	2.3911	3.6675
H18	2.8537	2.1914	3.2024	2.4707	2.7207	4.2664	1.0914	3.4628	2.8880	4.4636	1.7676	3.8351	3.7499	2.1847	4.9410	4.8491	1.7604		3.6675	4.3291
H19	3.4975	2.1707	3.7444	2.5174	4.7113	4.0288	2.6759	1.0933	4.8921	4.1875	3.0841	1.7646	5.6135	4.9410	5.0787	3.7499	2.3911	3.6675		1.7604
H20	2.8537	2.1914	3.2024	2.4707	4.2664	2.7207	3.4628	1.0914	4.4636	2.8880	3.8351	1.7676	4.9410	4.8491	3.7499	2.1847	3.6675	4.3291	1.7604

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	107.028	C1	C2	C7	112.155
C1	C2	C8	112.155	C1	C5	H9	110.745
C1	C5	H13	110.708	C1	C5	H14	112.494
C1	C6	H10	110.745	C1	C6	H15	110.708
C1	C6	H16	112.494	C2	C1	H3	107.028
C2	C1	C5	112.155	C2	C1	C6	112.155
C2	C7	H11	110.745	C2	C7	H17	110.708
C2	C7	H18	112.494	C2	C8	H12	110.745
C2	C8	H19	110.708	C2	C8	H20	112.494
H3	C1	C5	107.938	H3	C1	C6	107.938
H4	C2	C7	107.938	H4	C2	C8	107.938
C5	C1	C6	109.426	C7	C2	C8	109.426
H9	C5	H13	107.452	H9	C5	H14	107.858
H10	C6	H15	107.452	H10	C6	H16	107.858
H11	C7	H17	107.452	H11	C7	H18	107.858
H12	C8	H19	107.452	H12	C8	H20	107.858
H13	C5	H14	107.375	H15	C6	H16	107.375
H17	C7	H18	107.375	H19	C8	H20	107.375

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.089
2	C	-0.089
3	H	0.103
4	H	0.103
5	C	-0.354
6	C	-0.354
7	C	-0.354
8	C	-0.354
9	H	0.115
10	H	0.115
11	H	0.115
12	H	0.115
13	H	0.114
14	H	0.119
15	H	0.114
16	H	0.119
17	H	0.114
18	H	0.119
19	H	0.114
20	H	0.119

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	-40.960	-0.285	0.000
y	-0.285	-41.321	0.000
z	0.000	0.000	-41.618

Traceless
	x	y	z
x	0.510	-0.285	0.000
y	-0.285	-0.031	0.000
z	0.000	0.000	-0.478

Polar
3z²-r²	-0.957
x²-y²	0.361
xy	-0.285
xz	0.000
yz	0.000

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

	x	y	z
x	8.682	0.198	0.000
y	0.198	10.532	0.000
z	0.000	0.000	9.925

<r²> (average value of r²) Å²

<r²>	206.772
(<r²>)^1/2	14.380

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

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 (Butane, 2,3-dimethyl-)

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

States and conformations

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