CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-236.305084
Energy at 298.15K	-236.320396
HF Energy	-235.384304
Nuclear repulsion energy	263.801565

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 MP2=FULL/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3240	3028	0.00
2	A_g	3212	3001	0.00
3	A_g	3124	2919	0.00
4	A_g	3085	2882	0.00
5	A_g	1588	1484	0.00
6	A_g	1565	1462	0.00
7	A_g	1474	1377	0.00
8	A_g	1427	1333	0.00
9	A_g	1256	1174	0.00
10	A_g	1237	1156	0.00
11	A_g	996	931	0.00
12	A_g	787	736	0.00
13	A_g	512	479	0.00
14	A_g	409	382	0.00
15	A_g	250	233	0.00
16	A_u	3240	3027	47.35
17	A_u	3207	2997	0.16
18	A_u	3120	2916	37.12
19	A_u	1569	1466	4.20
20	A_u	1544	1443	0.84
21	A_u	1454	1359	6.94
22	A_u	1385	1294	3.09
23	A_u	1134	1059	0.86
24	A_u	1008	942	0.56
25	A_u	957	894	1.84
26	A_u	329	307	0.01
27	A_u	203	190	0.02
28	A_u	65	61	0.00
29	B_g	3227	3015	0.00
30	B_g	3207	2997	0.00
31	B_g	3119	2914	0.00
32	B_g	1552	1450	0.00
33	B_g	1548	1447	0.00
34	B_g	1451	1356	0.00
35	B_g	1402	1310	0.00
36	B_g	1222	1142	0.00
37	B_g	997	932	0.00
38	B_g	952	890	0.00
39	B_g	442	413	0.00
40	B_g	213	199	0.00
41	B_u	3229	3018	63.31
42	B_u	3213	3002	114.36
43	B_u	3121	2917	51.23
44	B_u	3098	2895	36.64
45	B_u	1570	1467	17.22
46	B_u	1564	1461	11.27
47	B_u	1467	1371	10.70
48	B_u	1346	1257	5.58
49	B_u	1218	1138	5.66
50	B_u	1029	962	4.56
51	B_u	912	852	2.01
52	B_u	422	395	0.04
53	B_u	358	334	0.06
54	B_u	233	218	0.03

Unscaled Zero Point Vibrational Energy (zpe) 42744.7 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 39940.6 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 MP2=FULL/6-31G**

A	B	C
0.14183	0.09744	0.06327

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.769	0.000
C2	0.000	-0.769	0.000
H3	-1.048	1.091	0.000
H4	1.048	-1.091	0.000
C5	0.671	1.343	1.246
C6	0.671	1.343	-1.246
C7	-0.671	-1.343	1.246
C8	-0.671	-1.343	-1.246
H9	1.695	0.973	1.329
H10	1.695	0.973	-1.329
H11	-1.695	-0.973	1.329
H12	-1.695	-0.973	-1.329
H13	0.714	2.429	1.190
H14	0.143	1.082	2.159
H15	0.714	2.429	-1.190
H16	0.143	1.082	-2.159
H17	-0.714	-2.429	1.190
H18	-0.143	-1.082	2.159
H19	-0.714	-2.429	-1.190
H20	-0.143	-1.082	-2.159

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		1.5374	1.0965	2.1344	1.5273	1.5273	2.5418	2.5418	2.1634	2.1634	2.7701	2.7701	2.1644	2.1864	2.1644	2.1864	3.4863	2.8472	3.4863	2.8472
C2	1.5374		2.1344	1.0965	2.5418	2.5418	1.5273	1.5273	2.7701	2.7701	2.1634	2.1634	3.4863	2.8472	3.4863	2.8472	2.1644	2.1864	2.1644	2.1864
H3	1.0965	2.1344		3.0254	2.1384	2.1384	2.7596	2.7596	3.0501	3.0501	2.5388	2.5388	2.5128	2.4659	2.5128	2.4659	3.7308	3.1939	3.7308	3.1939
H4	2.1344	1.0965	3.0254		2.7596	2.7596	2.1384	2.1384	2.5388	2.5388	3.0501	3.0501	3.7308	3.1939	3.7308	3.1939	2.5128	2.4659	2.5128	2.4659
C5	1.5273	2.5418	2.1384	2.7596		2.4920	3.0022	3.9017	1.0909	2.7955	3.3120	4.1945	1.0891	1.0868	2.6679	3.4558	4.0188	2.7156	4.6992	4.2586
C6	1.5273	2.5418	2.1384	2.7596	2.4920		3.9017	3.0022	2.7955	1.0909	4.1945	3.3120	2.6679	3.4558	1.0891	1.0868	4.6992	4.2586	4.0188	2.7156
C7	2.5418	1.5273	2.7596	2.1384	3.0022	3.9017		2.4920	3.3120	4.1945	1.0909	2.7955	4.0188	2.7156	4.6992	4.2586	1.0891	1.0868	2.6679	3.4558
C8	2.5418	1.5273	2.7596	2.1384	3.9017	3.0022	2.4920		4.1945	3.3120	2.7955	1.0909	4.6992	4.2586	4.0188	2.7156	2.6679	3.4558	1.0891	1.0868
H9	2.1634	2.7701	3.0501	2.5388	1.0909	2.7955	3.3120	4.1945		2.6583	3.9086	4.7270	1.7608	1.7630	3.0705	3.8194	4.1715	2.8791	4.8712	4.4462
H10	2.1634	2.7701	3.0501	2.5388	2.7955	1.0909	4.1945	3.3120	2.6583		4.7270	3.9086	3.0705	3.8194	1.7608	1.7630	4.8712	4.4462	4.1715	2.8791
H11	2.7701	2.1634	2.5388	3.0501	3.3120	4.1945	1.0909	2.7955	3.9086	4.7270		2.6583	4.1715	2.8791	4.8712	4.4462	1.7608	1.7630	3.0705	3.8194
H12	2.7701	2.1634	2.5388	3.0501	4.1945	3.3120	2.7955	1.0909	4.7270	3.9086	2.6583		4.8712	4.4462	4.1715	2.8791	3.0705	3.8194	1.7608	1.7630
H13	2.1644	3.4863	2.5128	3.7308	1.0891	2.6679	4.0188	4.6992	1.7608	3.0705	4.1715	4.8712		1.7554	2.3803	3.6552	5.0644	3.7419	5.5959	4.9276
H14	2.1864	2.8472	2.4659	3.1939	1.0868	3.4558	2.7156	4.2586	1.7630	3.8194	2.8791	4.4462	1.7554		3.6552	4.3183	3.7419	2.1823	4.9276	4.8384
H15	2.1644	3.4863	2.5128	3.7308	2.6679	1.0891	4.6992	4.0188	3.0705	1.7608	4.8712	4.1715	2.3803	3.6552		1.7554	5.5959	4.9276	5.0644	3.7419
H16	2.1864	2.8472	2.4659	3.1939	3.4558	1.0868	4.2586	2.7156	3.8194	1.7630	4.4462	2.8791	3.6552	4.3183	1.7554		4.9276	4.8384	3.7419	2.1823
H17	3.4863	2.1644	3.7308	2.5128	4.0188	4.6992	1.0891	2.6679	4.1715	4.8712	1.7608	3.0705	5.0644	3.7419	5.5959	4.9276		1.7554	2.3803	3.6552
H18	2.8472	2.1864	3.1939	2.4659	2.7156	4.2586	1.0868	3.4558	2.8791	4.4462	1.7630	3.8194	3.7419	2.1823	4.9276	4.8384	1.7554		3.6552	4.3183
H19	3.4863	2.1644	3.7308	2.5128	4.6992	4.0188	2.6679	1.0891	4.8712	4.1715	3.0705	1.7608	5.5959	4.9276	5.0644	3.7419	2.3803	3.6552		1.7554
H20	2.8472	2.1864	3.1939	2.4659	4.2586	2.7156	3.4558	1.0868	4.4462	2.8791	3.8194	1.7630	4.9276	4.8384	3.7419	2.1823	3.6552	4.3183	1.7554

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	107.079	C1	C2	C7	112.072
C1	C2	C8	112.072	C1	C5	H9	110.326
C1	C5	H13	110.513	C1	C5	H14	112.429
C1	C6	H10	110.326	C1	C6	H15	110.513
C1	C6	H16	112.429	C2	C1	H3	107.079
C2	C1	C5	112.072	C2	C1	C6	112.072
C2	C7	H11	110.326	C2	C7	H17	110.513
C2	C7	H18	112.429	C2	C8	H12	110.326
C2	C8	H19	110.513	C2	C8	H20	112.429
H3	C1	C5	108.050	H3	C1	C6	108.050
H4	C2	C7	108.050	H4	C2	C8	108.050
C5	C1	C6	109.336	C7	C2	C8	109.336
H9	C5	H13	107.739	H9	C5	H14	108.106
H10	C6	H15	107.739	H10	C6	H16	108.106
H11	C7	H17	107.739	H11	C7	H18	108.106
H12	C8	H19	107.739	H12	C8	H20	108.106
H13	C5	H14	107.561	H15	C6	H16	107.561
H17	C7	H18	107.561	H19	C8	H20	107.561

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G**

States and conformations

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