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	-236.869786
Energy at 298.15K	-236.884841
Nuclear repulsion energy	262.506127

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	3160	3014	0.00
2	A_g	3133	2988	0.00
3	A_g	3055	2914	0.00
4	A_g	3006	2867	0.00
5	A_g	1569	1497	0.00
6	A_g	1541	1470	0.00
7	A_g	1459	1392	0.00
8	A_g	1387	1323	0.00
9	A_g	1242	1185	0.00
10	A_g	1220	1163	0.00
11	A_g	973	928	0.00
12	A_g	772	736	0.00
13	A_g	502	479	0.00
14	A_g	399	380	0.00
15	A_g	236	225	0.00
16	A_u	3159	3013	59.70
17	A_u	3128	2983	1.44
18	A_u	3051	2909	52.07
19	A_u	1550	1478	6.07
20	A_u	1523	1452	2.94
21	A_u	1440	1374	18.53
22	A_u	1360	1298	3.90
23	A_u	1117	1066	2.45
24	A_u	1002	955	0.57
25	A_u	952	908	3.99
26	A_u	322	307	0.00
27	A_u	191	182	0.02
28	A_u	62	59	0.00
29	B_g	3142	2996	0.00
30	B_g	3128	2983	0.00
31	B_g	3049	2908	0.00
32	B_g	1531	1460	0.00
33	B_g	1523	1452	0.00
34	B_g	1431	1365	0.00
35	B_g	1380	1316	0.00
36	B_g	1201	1145	0.00
37	B_g	985	940	0.00
38	B_g	942	899	0.00
39	B_g	429	410	0.00
40	B_g	178	169	0.00
41	B_u	3146	3000	86.76
42	B_u	3135	2990	147.64
43	B_u	3051	2910	65.94
44	B_u	3024	2884	41.67
45	B_u	1546	1475	20.67
46	B_u	1540	1468	27.31
47	B_u	1452	1384	21.63
48	B_u	1332	1270	5.85
49	B_u	1202	1147	10.16
50	B_u	1023	976	11.57
51	B_u	891	849	3.43
52	B_u	404	385	0.31
53	B_u	344	328	0.10
54	B_u	198	188	0.07

Unscaled Zero Point Vibrational Energy (zpe) 41857.2 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 39919.2 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
0.14032	0.09659	0.06268

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	-0.235	0.738	0.000
C2	0.235	-0.738	0.000
H3	-1.336	0.726	0.000
H4	1.336	-0.726	0.000
C5	0.235	1.489	1.252
C6	0.235	1.489	-1.252
C7	-0.235	-1.489	1.252
C8	-0.235	-1.489	-1.252
H9	1.327	1.445	1.340
H10	1.327	1.445	-1.340
H11	-1.327	-1.445	1.340
H12	-1.327	-1.445	-1.340
H13	-0.052	2.544	1.199
H14	-0.196	1.076	2.168
H15	-0.052	2.544	-1.199
H16	-0.196	1.076	-2.168
H17	0.052	-2.544	1.199
H18	0.196	-1.076	2.168
H19	0.052	-2.544	-1.199
H20	0.196	-1.076	-2.168

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		1.5484	1.1017	2.1468	1.5339	1.5339	2.5548	2.5548	2.1760	2.1760	2.7847	2.7847	2.1753	2.1948	2.1753	2.1948	3.5055	2.8597	3.5055	2.8597
C2	1.5484		2.1468	1.1017	2.5548	2.5548	1.5339	1.5339	2.7847	2.7847	2.1760	2.1760	3.5055	2.8597	3.5055	2.8597	2.1753	2.1948	2.1753	2.1948
H3	1.1017	2.1468		3.0410	2.1492	2.1492	2.7723	2.7723	3.0670	3.0670	2.5511	2.5511	2.5283	2.4749	2.5283	2.4749	3.7488	3.2086	3.7488	3.2086
H4	2.1468	1.1017	3.0410		2.7723	2.7723	2.1492	2.1492	2.5511	2.5511	3.0670	3.0670	3.7488	3.2086	3.7488	3.2086	2.5283	2.4749	2.5283	2.4749
C5	1.5339	2.5548	2.1492	2.7723		2.5049	3.0145	3.9194	1.0967	2.8139	3.3248	4.2153	1.0947	1.0926	2.6838	3.4722	4.0373	2.7242	4.7228	4.2759
C6	1.5339	2.5548	2.1492	2.7723	2.5049		3.9194	3.0145	2.8139	1.0967	4.2153	3.3248	2.6838	3.4722	1.0947	1.0926	4.7228	4.2759	4.0373	2.7242
C7	2.5548	1.5339	2.7723	2.1492	3.0145	3.9194		2.5049	3.3248	4.2153	1.0967	2.8139	4.0373	2.7242	4.7228	4.2759	1.0947	1.0926	2.6838	3.4722
C8	2.5548	1.5339	2.7723	2.1492	3.9194	3.0145	2.5049		4.2153	3.3248	2.8139	1.0967	4.7228	4.2759	4.0373	2.7242	2.6838	3.4722	1.0947	1.0926
H9	2.1760	2.7847	3.0670	2.5511	1.0967	2.8139	3.3248	4.2153		2.6808	3.9237	4.7521	1.7690	1.7718	3.0912	3.8424	4.1902	2.8850	4.8973	4.4663
H10	2.1760	2.7847	3.0670	2.5511	2.8139	1.0967	4.2153	3.3248	2.6808		4.7521	3.9237	3.0912	3.8424	1.7690	1.7718	4.8973	4.4663	4.1902	2.8850
H11	2.7847	2.1760	2.5511	3.0670	3.3248	4.2153	1.0967	2.8139	3.9237	4.7521		2.6808	4.1902	2.8850	4.8973	4.4663	1.7690	1.7718	3.0912	3.8424
H12	2.7847	2.1760	2.5511	3.0670	4.2153	3.3248	2.8139	1.0967	4.7521	3.9237	2.6808		4.8973	4.4663	4.1902	2.8850	3.0912	3.8424	1.7690	1.7718
H13	2.1753	3.5055	2.5283	3.7488	1.0947	2.6838	4.0373	4.7228	1.7690	3.0912	4.1902	4.8973		1.7647	2.3971	3.6755	5.0890	3.7562	5.6253	4.9502
H14	2.1948	2.8597	2.4749	3.2086	1.0926	3.4722	2.7242	4.2759	1.7718	3.8424	2.8850	4.4663	1.7647		3.6755	4.3364	3.7562	2.1883	4.9502	4.8572
H15	2.1753	3.5055	2.5283	3.7488	2.6838	1.0947	4.7228	4.0373	3.0912	1.7690	4.8973	4.1902	2.3971	3.6755		1.7647	5.6253	4.9502	5.0890	3.7562
H16	2.1948	2.8597	2.4749	3.2086	3.4722	1.0926	4.2759	2.7242	3.8424	1.7718	4.4663	2.8850	3.6755	4.3364	1.7647		4.9502	4.8572	3.7562	2.1883
H17	3.5055	2.1753	3.7488	2.5283	4.0373	4.7228	1.0947	2.6838	4.1902	4.8973	1.7690	3.0912	5.0890	3.7562	5.6253	4.9502		1.7647	2.3971	3.6755
H18	2.8597	2.1948	3.2086	2.4749	2.7242	4.2759	1.0926	3.4722	2.8850	4.4663	1.7718	3.8424	3.7562	2.1883	4.9502	4.8572	1.7647		3.6755	4.3364
H19	3.5055	2.1753	3.7488	2.5283	4.7228	4.0373	2.6838	1.0947	4.8973	4.1902	3.0912	1.7690	5.6253	4.9502	5.0890	3.7562	2.3971	3.6755		1.7647
H20	2.8597	2.1948	3.2086	2.4749	4.2759	2.7242	3.4722	1.0926	4.4663	2.8850	3.8424	1.7718	4.9502	4.8572	3.7562	2.1883	3.6755	4.3364	1.7647

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	107.000	C1	C2	C7	111.960
C1	C2	C8	111.960	C1	C5	H9	110.520
C1	C5	H13	110.587	C1	C5	H14	112.277
C1	C6	H10	110.520	C1	C6	H15	110.587
C1	C6	H16	112.277	C2	C1	H3	107.000
C2	C1	C5	111.960	C2	C1	C6	111.960
C2	C7	H11	110.520	C2	C7	H17	110.587
C2	C7	H18	112.277	C2	C8	H12	110.520
C2	C8	H19	110.587	C2	C8	H20	112.277
H3	C1	C5	108.138	H3	C1	C6	108.138
H4	C2	C7	108.138	H4	C2	C8	108.138
C5	C1	C6	109.474	C7	C2	C8	109.474
H9	C5	H13	107.658	H9	C5	H14	108.056
H10	C6	H15	107.658	H10	C6	H16	108.056
H11	C7	H17	107.658	H11	C7	H18	108.056
H12	C8	H19	107.658	H12	C8	H20	108.056
H13	C5	H14	107.572	H15	C6	H16	107.572
H17	C7	H18	107.572	H19	C8	H20	107.572

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.128
2	C	-0.128
3	H	0.139
4	H	0.139
5	C	-0.452
6	C	-0.452
7	C	-0.452
8	C	-0.452
9	H	0.146
10	H	0.146
11	H	0.146
12	H	0.146
13	H	0.147
14	H	0.153
15	H	0.147
16	H	0.153
17	H	0.147
18	H	0.153
19	H	0.147
20	H	0.153

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	-41.203	-0.253	0.000
y	-0.253	-41.444	0.000
z	0.000	0.000	-41.673

Traceless
	x	y	z
x	0.356	-0.253	0.000
y	-0.253	-0.007	0.000
z	0.000	0.000	-0.349

Polar
3z²-r²	-0.698
x²-y²	0.241
xy	-0.253
xz	0.000
yz	0.000

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

	x	y	z
x	8.547	0.172	0.000
y	0.172	10.209	0.000
z	0.000	0.000	9.595

<r²> (average value of r²) Å²

<r²>	207.688
(<r²>)^1/2	14.411

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-)