CCCBDB calculation results Page

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

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-235.726048
Energy at 298.15K	-235.741227
Nuclear repulsion energy	261.896983

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3142	3020	0.00
2	A_g	3117	2996	0.00
3	A_g	3050	2932	0.00
4	A_g	3025	2908	0.00
5	A_g	1584	1523	0.00
6	A_g	1559	1498	0.00
7	A_g	1463	1406	0.00
8	A_g	1387	1333	0.00
9	A_g	1240	1192	0.00
10	A_g	1214	1167	0.00
11	A_g	957	920	0.00
12	A_g	767	737	0.00
13	A_g	498	478	0.00
14	A_g	393	378	0.00
15	A_g	243	234	0.00
16	A_u	3141	3019	52.76
17	A_u	3110	2989	0.47
18	A_u	3045	2927	35.46
19	A_u	1566	1505	7.86
20	A_u	1538	1478	2.39
21	A_u	1442	1386	24.52
22	A_u	1362	1309	2.53
23	A_u	1090	1048	3.68
24	A_u	997	959	0.02
25	A_u	959	922	5.75
26	A_u	318	305	0.00
27	A_u	204	196	0.05
28	A_u	63	61	0.01
29	B_g	3128	3007	0.00
30	B_g	3110	2989	0.00
31	B_g	3044	2926	0.00
32	B_g	1549	1489	0.00
33	B_g	1544	1484	0.00
34	B_g	1433	1377	0.00
35	B_g	1375	1321	0.00
36	B_g	1185	1139	0.00
37	B_g	982	944	0.00
38	B_g	949	912	0.00
39	B_g	435	418	0.00
40	B_g	209	201	0.00
41	B_u	3132	3011	63.43
42	B_u	3119	2998	118.73
43	B_u	3050	2931	61.46
44	B_u	3039	2921	8.03
45	B_u	1568	1507	28.22
46	B_u	1560	1499	22.79
47	B_u	1452	1396	26.43
48	B_u	1338	1286	3.58
49	B_u	1199	1153	12.16
50	B_u	1037	997	16.65
51	B_u	873	839	3.52
52	B_u	409	393	0.53
53	B_u	348	334	0.31
54	B_u	220	212	0.02

Unscaled Zero Point Vibrational Energy (zpe) 41880.1 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 40255.1 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 B3PW91/3-21G

A	B	C
0.14019	0.09587	0.06247

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.776	0.000
C2	0.000	-0.776	0.000
H3	-1.051	1.106	0.000
H4	1.051	-1.106	0.000
C5	0.698	1.344	1.253
C6	0.698	1.344	-1.253
C7	-0.698	-1.344	1.253
C8	-0.698	-1.344	-1.253
H9	1.729	0.969	1.309
H10	1.729	0.969	-1.309
H11	-1.729	-0.969	1.309
H12	-1.729	-0.969	-1.309
H13	0.735	2.439	1.203
H14	0.176	1.066	2.174
H15	0.735	2.439	-1.203
H16	0.176	1.066	-2.174
H17	-0.735	-2.439	1.203
H18	-0.176	-1.066	2.174
H19	-0.735	-2.439	-1.203
H20	-0.176	-1.066	-2.174

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		1.5516	1.1017	2.1556	1.5421	1.5421	2.5588	2.5588	2.1771	2.1771	2.7835	2.7835	2.1802	2.2007	2.1802	2.2007	3.5102	2.8548	3.5102	2.8548
C2	1.5516		2.1556	1.1017	2.5588	2.5588	1.5421	1.5421	2.7835	2.7835	2.1771	2.1771	3.5102	2.8548	3.5102	2.8548	2.1802	2.2007	2.1802	2.2007
H3	1.1017	2.1556		3.0518	2.1641	2.1641	2.7741	2.7741	3.0757	3.0757	2.5458	2.5458	2.5323	2.4971	2.5323	2.4971	3.7570	3.1954	3.7570	3.1954
H4	2.1556	1.1017	3.0518		2.7741	2.7741	2.1641	2.1641	2.5458	2.5458	3.0757	3.0757	3.7570	3.1954	3.7570	3.1954	2.5323	2.4971	2.5323	2.4971
C5	1.5421	2.5588	2.1641	2.7741		2.5054	3.0276	3.9298	1.0985	2.7867	3.3526	4.2189	1.0972	1.0949	2.6892	3.4777	4.0449	2.7234	4.7317	4.2793
C6	1.5421	2.5588	2.1641	2.7741	2.5054		3.9298	3.0276	2.7867	1.0985	4.2189	3.3526	2.6892	3.4777	1.0972	1.0949	4.7317	4.2793	4.0449	2.7234
C7	2.5588	1.5421	2.7741	2.1641	3.0276	3.9298		2.5054	3.3526	4.2189	1.0985	2.7867	4.0449	2.7234	4.7317	4.2793	1.0972	1.0949	2.6892	3.4777
C8	2.5588	1.5421	2.7741	2.1641	3.9298	3.0276	2.5054		4.2189	3.3526	2.7867	1.0985	4.7317	4.2793	4.0449	2.7234	2.6892	3.4777	1.0972	1.0949
H9	2.1771	2.7835	3.0757	2.5458	1.0985	2.7867	3.3526	4.2189		2.6179	3.9641	4.7506	1.7773	1.7803	3.0753	3.8150	4.2069	2.9187	4.8986	4.4614
H10	2.1771	2.7835	3.0757	2.5458	2.7867	1.0985	4.2189	3.3526	2.6179		4.7506	3.9641	3.0753	3.8150	1.7773	1.7803	4.8986	4.4614	4.2069	2.9187
H11	2.7835	2.1771	2.5458	3.0757	3.3526	4.2189	1.0985	2.7867	3.9641	4.7506		2.6179	4.2069	2.9187	4.8986	4.4614	1.7773	1.7803	3.0753	3.8150
H12	2.7835	2.1771	2.5458	3.0757	4.2189	3.3526	2.7867	1.0985	4.7506	3.9641	2.6179		4.8986	4.4614	4.2069	2.9187	3.0753	3.8150	1.7773	1.7803
H13	2.1802	3.5102	2.5323	3.7570	1.0972	2.6892	4.0449	4.7317	1.7773	3.0753	4.2069	4.8986		1.7725	2.4060	3.6885	5.0945	3.7491	5.6340	4.9517
H14	2.2007	2.8548	2.4971	3.1954	1.0949	3.4777	2.7234	4.2793	1.7803	3.8150	2.9187	4.4614	1.7725		3.6885	4.3488	3.7491	2.1602	4.9517	4.8558
H15	2.1802	3.5102	2.5323	3.7570	2.6892	1.0972	4.7317	4.0449	3.0753	1.7773	4.8986	4.2069	2.4060	3.6885		1.7725	5.6340	4.9517	5.0945	3.7491
H16	2.2007	2.8548	2.4971	3.1954	3.4777	1.0949	4.2793	2.7234	3.8150	1.7803	4.4614	2.9187	3.6885	4.3488	1.7725		4.9517	4.8558	3.7491	2.1602
H17	3.5102	2.1802	3.7570	2.5323	4.0449	4.7317	1.0972	2.6892	4.2069	4.8986	1.7773	3.0753	5.0945	3.7491	5.6340	4.9517		1.7725	2.4060	3.6885
H18	2.8548	2.2007	3.1954	2.4971	2.7234	4.2793	1.0949	3.4777	2.9187	4.4614	1.7803	3.8150	3.7491	2.1602	4.9517	4.8558	1.7725		3.6885	4.3488
H19	3.5102	2.1802	3.7570	2.5323	4.7317	4.0449	2.6892	1.0972	4.8986	4.2069	3.0753	1.7773	5.6340	4.9517	5.0945	3.7491	2.4060	3.6885		1.7725
H20	2.8548	2.2007	3.1954	2.4971	4.2793	2.7234	3.4777	1.0949	4.4614	2.9187	3.8150	1.7803	4.9517	4.8558	3.7491	2.1602	3.6885	4.3488	1.7725

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	107.451	C1	C2	C7	111.600
C1	C2	C8	111.600	C1	C5	H9	109.930
C1	C5	H13	110.248	C1	C5	H14	112.021
C1	C6	H10	109.930	C1	C6	H15	110.248
C1	C6	H16	112.021	C2	C1	H3	107.451
C2	C1	C5	111.600	C2	C1	C6	111.600
C2	C7	H11	109.930	C2	C7	H17	110.248
C2	C7	H18	112.021	C2	C8	H12	109.930
C2	C8	H19	110.248	C2	C8	H20	112.021
H3	C1	C5	108.731	H3	C1	C6	108.731
H4	C2	C7	108.731	H4	C2	C8	108.731
C5	C1	C6	108.648	C7	C2	C8	108.648
H9	C5	H13	108.087	H9	C5	H14	108.524
H10	C6	H15	108.087	H10	C6	H16	108.524
H11	C7	H17	108.087	H11	C7	H18	108.524
H12	C8	H19	108.087	H12	C8	H20	108.524
H13	C5	H14	107.920	H15	C6	H16	107.920
H17	C7	H18	107.920	H19	C8	H20	107.920

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.255
2	C	-0.255
3	H	0.205
4	H	0.205
5	C	-0.592
6	C	-0.592
7	C	-0.592
8	C	-0.592
9	H	0.202
10	H	0.202
11	H	0.202
12	H	0.202
13	H	0.205
14	H	0.209
15	H	0.205
16	H	0.209
17	H	0.205
18	H	0.209
19	H	0.205
20	H	0.209

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	-41.283	-0.249	0.000
y	-0.249	-41.222	0.000
z	0.000	0.000	-41.635

Traceless
	x	y	z
x	0.146	-0.249	0.000
y	-0.249	0.236	0.000
z	0.000	0.000	-0.383

Polar
3z²-r²	-0.765
x²-y²	-0.060
xy	-0.249
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	208.276
(<r²>)^1/2	14.432

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

using model chemistry: B3PW91/3-21G

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 (Butane, 2,3-dimethyl-)

using model chemistry: B3PW91/3-21G

States and conformations

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