CCCBDB calculation results Page

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

Energy calculated at HF/6-311+G(3df,2p)

	hartrees
Energy at 0K	-235.440984
Energy at 298.15K	-235.456537
Nuclear repulsion energy	263.144347

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 HF/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3241	2945	0.00
2	A_g	3207	2914	0.00
3	A_g	3153	2865	0.00
4	A_g	3107	2823	0.00
5	A_g	1647	1496	0.00
6	A_g	1622	1474	0.00
7	A_g	1547	1405	0.00
8	A_g	1508	1371	0.00
9	A_g	1311	1192	0.00
10	A_g	1289	1172	0.00
11	A_g	1017	924	0.00
12	A_g	805	731	0.00
13	A_g	532	484	0.00
14	A_g	418	380	0.00
15	A_g	259	235	0.00
16	A_u	3240	2944	93.57
17	A_u	3195	2903	0.98
18	A_u	3145	2858	43.09
19	A_u	1627	1478	3.11
20	A_u	1602	1455	1.70
21	A_u	1528	1388	6.72
22	A_u	1456	1323	3.31
23	A_u	1151	1046	3.45
24	A_u	1044	949	0.10
25	A_u	1000	908	0.96
26	A_u	332	302	0.02
27	A_u	213	193	0.01
28	A_u	63	57	0.00
29	B_g	3220	2926	0.00
30	B_g	3195	2903	0.00
31	B_g	3145	2857	0.00
32	B_g	1609	1462	0.00
33	B_g	1607	1460	0.00
34	B_g	1527	1387	0.00
35	B_g	1473	1338	0.00
36	B_g	1261	1146	0.00
37	B_g	1026	933	0.00
38	B_g	996	905	0.00
39	B_g	455	413	0.00
40	B_g	211	192	0.00
41	B_u	3225	2930	101.38
42	B_u	3209	2915	217.47
43	B_u	3152	2864	102.30
44	B_u	3120	2835	28.46
45	B_u	1628	1480	21.01
46	B_u	1620	1472	9.86
47	B_u	1542	1401	10.40
48	B_u	1418	1289	6.00
49	B_u	1273	1157	7.69
50	B_u	1079	981	2.82
51	B_u	925	840	0.70
52	B_u	441	401	0.01
53	B_u	376	342	0.11
54	B_u	237	216	0.04

Unscaled Zero Point Vibrational Energy (zpe) 43614.2 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 39627.9 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 HF/6-311+G(3df,2p)

A	B	C
0.14153	0.09620	0.06263

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

Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.232	0.737	0.000
C2	0.232	-0.737	0.000
H3	-1.321	0.734	0.000
H4	1.321	-0.734	0.000
C5	0.232	1.495	1.248
C6	0.232	1.495	-1.248
C7	-0.232	-1.495	1.248
C8	-0.232	-1.495	-1.248
H9	1.314	1.465	1.341
H10	1.314	1.465	-1.341
H11	-1.314	-1.465	1.341
H12	-1.314	-1.465	-1.341
H13	-0.063	2.536	1.190
H14	-0.191	1.091	2.158
H15	-0.063	2.536	-1.190
H16	-0.191	1.091	-2.158
H17	0.063	-2.536	1.190
H18	0.191	-1.091	2.158
H19	0.063	-2.536	-1.190
H20	0.191	-1.091	-2.158

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		1.5442	1.0895	2.1390	1.5322	1.5322	2.5566	2.5566	2.1722	2.1722	2.7958	2.7958	2.1641	2.1873	2.1641	2.1873	3.4948	2.8594	3.4948	2.8594
C2	1.5442		2.1390	1.0895	2.5566	2.5566	1.5322	1.5322	2.7958	2.7958	2.1722	2.1722	3.4948	2.8594	3.4948	2.8594	2.1641	2.1873	2.1641	2.1873
H3	1.0895	2.1390		3.0232	2.1325	2.1325	2.7774	2.7774	3.0457	3.0457	2.5762	2.5762	2.4992	2.4618	2.4992	2.4618	3.7455	3.2059	3.7455	3.2059
H4	2.1390	1.0895	3.0232		2.7774	2.7774	2.1325	2.1325	2.5762	2.5762	3.0457	3.0457	3.7455	3.2059	3.7455	3.2059	2.4992	2.4618	2.4992	2.4618
C5	1.5322	2.5566	2.1325	2.7774		2.4965	3.0251	3.9222	1.0865	2.8067	3.3402	4.2254	1.0841	1.0815	2.6675	3.4561	4.0350	2.7415	4.7139	4.2767
C6	1.5322	2.5566	2.1325	2.7774	2.4965		3.9222	3.0251	2.8067	1.0865	4.2254	3.3402	2.6675	3.4561	1.0841	1.0815	4.7139	4.2767	4.0350	2.7415
C7	2.5566	1.5322	2.7774	2.1325	3.0251	3.9222		2.4965	3.3402	4.2254	1.0865	2.8067	4.0350	2.7415	4.7139	4.2767	1.0841	1.0815	2.6675	3.4561
C8	2.5566	1.5322	2.7774	2.1325	3.9222	3.0251	2.4965		4.2254	3.3402	2.8067	1.0865	4.7139	4.2767	4.0350	2.7415	2.6675	3.4561	1.0841	1.0815
H9	2.1722	2.7958	3.0457	2.5762	1.0865	2.8067	3.3402	4.2254		2.6827	3.9356	4.7630	1.7510	1.7528	3.0740	3.8277	4.1951	2.9087	4.8971	4.4765
H10	2.1722	2.7958	3.0457	2.5762	2.8067	1.0865	4.2254	3.3402	2.6827		4.7630	3.9356	3.0740	3.8277	1.7510	1.7528	4.8971	4.4765	4.1951	2.9087
H11	2.7958	2.1722	2.5762	3.0457	3.3402	4.2254	1.0865	2.8067	3.9356	4.7630		2.6827	4.1951	2.9087	4.8971	4.4765	1.7510	1.7528	3.0740	3.8277
H12	2.7958	2.1722	2.5762	3.0457	4.2254	3.3402	2.8067	1.0865	4.7630	3.9356	2.6827		4.8971	4.4765	4.1951	2.9087	3.0740	3.8277	1.7510	1.7528
H13	2.1641	3.4948	2.4992	3.7455	1.0841	2.6675	4.0350	4.7139	1.7510	3.0740	4.1951	4.8971		1.7444	2.3795	3.6487	5.0742	3.7631	5.6044	4.9427
H14	2.1873	2.8594	2.4618	3.2059	1.0815	3.4561	2.7415	4.2767	1.7528	3.8277	2.9087	4.4765	1.7444		3.6487	4.3160	3.7631	2.2156	4.9427	4.8515
H15	2.1641	3.4948	2.4992	3.7455	2.6675	1.0841	4.7139	4.0350	3.0740	1.7510	4.8971	4.1951	2.3795	3.6487		1.7444	5.6044	4.9427	5.0742	3.7631
H16	2.1873	2.8594	2.4618	3.2059	3.4561	1.0815	4.2767	2.7415	3.8277	1.7528	4.4765	2.9087	3.6487	4.3160	1.7444		4.9427	4.8515	3.7631	2.2156
H17	3.4948	2.1641	3.7455	2.4992	4.0350	4.7139	1.0841	2.6675	4.1951	4.8971	1.7510	3.0740	5.0742	3.7631	5.6044	4.9427		1.7444	2.3795	3.6487
H18	2.8594	2.1873	3.2059	2.4618	2.7415	4.2767	1.0815	3.4561	2.9087	4.4765	1.7528	3.8277	3.7631	2.2156	4.9427	4.8515	1.7444		3.6487	4.3160
H19	3.4948	2.1641	3.7455	2.4992	4.7139	4.0350	2.6675	1.0841	4.8971	4.1951	3.0740	1.7510	5.6044	4.9427	5.0742	3.7631	2.3795	3.6487		1.7444
H20	2.8594	2.1873	3.2059	2.4618	4.2767	2.7415	3.4561	1.0815	4.4765	2.9087	3.8277	1.7528	4.9427	4.8515	3.7631	2.2156	3.6487	4.3160	1.7444

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	107.354	C1	C2	C7	112.409
C1	C2	C8	112.409	C1	C5	H9	110.951
C1	C5	H13	110.444	C1	C5	H14	112.477
C1	C6	H10	110.951	C1	C6	H15	110.444
C1	C6	H16	112.477	C2	C1	H3	107.354
C2	C1	C5	112.409	C2	C1	C6	112.409
C2	C7	H11	110.951	C2	C7	H17	110.444
C2	C7	H18	112.477	C2	C8	H12	110.951
C2	C8	H19	110.444	C2	C8	H20	112.477
H3	C1	C5	107.665	H3	C1	C6	107.665
H4	C2	C7	107.665	H4	C2	C8	107.665
C5	C1	C6	109.107	C7	C2	C8	109.107
H9	C5	H13	107.548	H9	C5	H14	107.903
H10	C6	H15	107.548	H10	C6	H16	107.903
H11	C7	H17	107.548	H11	C7	H18	107.903
H12	C8	H19	107.548	H12	C8	H20	107.903
H13	C5	H14	107.314	H15	C6	H16	107.314
H17	C7	H18	107.314	H19	C8	H20	107.314

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.075
2	C	-0.075
3	H	0.102
4	H	0.102
5	C	-0.388
6	C	-0.388
7	C	-0.388
8	C	-0.388
9	H	0.130
10	H	0.130
11	H	0.130
12	H	0.130
13	H	0.116
14	H	0.128
15	H	0.116
16	H	0.128
17	H	0.116
18	H	0.128
19	H	0.116
20	H	0.128

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	-41.725	-0.475	0.000
y	-0.475	-42.608	0.000
z	0.000	0.000	-42.900

Traceless
	x	y	z
x	1.029	-0.475	0.000
y	-0.475	-0.296	0.000
z	0.000	0.000	-0.733

Polar
3z²-r²	-1.466
x²-y²	0.883
xy	-0.475
xz	0.000
yz	0.000

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

	x	y	z
x	9.330	0.284	0.000
y	0.284	11.301	0.000
z	0.000	0.000	10.899

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

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: HF/6-311+G(3df,2p)

States and conformations

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