CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/6-31+G**

	hartrees
Energy at 0K	-236.382577
Energy at 298.15K	-236.397835
HF Energy	-235.386012
Nuclear repulsion energy	263.194445

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 MP3=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3227	3006	0.00
2	A_g	3196	2978	0.00
3	A_g	3120	2907	0.00
4	A_g	3076	2866	0.00
5	A_g	1579	1471	0.00
6	A_g	1555	1449	0.00
7	A_g	1477	1376	0.00
8	A_g	1434	1336	0.00
9	A_g	1256	1170	0.00
10	A_g	1235	1150	0.00
11	A_g	994	926	0.00
12	A_g	785	731	0.00
13	A_g	514	479	0.00
14	A_g	404	376	0.00
15	A_g	244	227	0.00
16	A_u	3226	3005	59.13
17	A_u	3191	2972	1.30
18	A_u	3115	2902	47.83
19	A_u	1560	1454	4.85
20	A_u	1535	1430	1.63
21	A_u	1459	1359	9.77
22	A_u	1384	1289	2.67
23	A_u	1128	1051	1.48
24	A_u	1008	939	0.27
25	A_u	956	891	1.13
26	A_u	321	299	0.01
27	A_u	199	185	0.01
28	A_u	62	58	0.00
29	B_g	3212	2992	0.00
30	B_g	3191	2972	0.00
31	B_g	3114	2901	0.00
32	B_g	1544	1439	0.00
33	B_g	1542	1437	0.00
34	B_g	1457	1357	0.00
35	B_g	1404	1308	0.00
36	B_g	1218	1135	0.00
37	B_g	995	927	0.00
38	B_g	951	886	0.00
39	B_g	442	412	0.00
40	B_g	200	186	0.00
41	B_u	3215	2995	76.00
42	B_u	3197	2978	148.12
43	B_u	3118	2904	72.81
44	B_u	3090	2879	41.62
45	B_u	1562	1455	24.97
46	B_u	1556	1450	11.51
47	B_u	1472	1372	14.70
48	B_u	1349	1257	5.24
49	B_u	1219	1135	4.98
50	B_u	1030	960	2.37
51	B_u	908	846	1.02
52	B_u	422	393	0.01
53	B_u	358	333	0.03
54	B_u	227	211	0.03

Unscaled Zero Point Vibrational Energy (zpe) 42615.0 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 39700.1 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 MP3=FULL/6-31+G**

A	B	C
0.14118	0.09686	0.06291

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

Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.231	0.749	0.000
C2	0.231	-0.749	0.000
H3	-1.327	0.748	0.000
H4	1.327	-0.748	0.000
C5	0.231	1.546	1.228
C6	0.231	1.546	-1.228
C7	-0.231	-1.546	1.228
C8	-0.231	-1.546	-1.228
H9	1.315	1.667	1.213
H10	1.315	1.667	-1.213
H11	-1.315	-1.667	1.213
H12	-1.315	-1.667	-1.213
H13	-0.208	2.543	1.222
H14	-0.038	1.089	2.172
H15	-0.208	2.543	-1.222
H16	-0.038	1.089	-2.172
H17	0.208	-2.543	1.222
H18	0.038	-1.089	2.172
H19	0.208	-2.543	-1.222
H20	0.038	-1.089	-2.172

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		1.5675	1.0961	2.1600	1.5343	1.5343	2.6024	2.6024	2.1686	2.1686	2.9127	2.9127	2.1709	2.2070	2.1709	2.2070	3.5389	2.8579	3.5389	2.8579
C2	1.5675		2.1600	1.0961	2.6024	2.6024	1.5343	1.5343	2.9127	2.9127	2.1686	2.1686	3.5389	2.8579	3.5389	2.8579	2.1709	2.2070	2.1709	2.2070
H3	1.0961	2.1600		3.0459	2.1374	2.1374	2.8228	2.8228	3.0487	3.0487	2.7024	2.7024	2.4429	2.5486	2.4429	2.5486	3.8313	3.1549	3.8313	3.1549
H4	2.1600	1.0961	3.0459		2.8228	2.8228	2.1374	2.1374	2.7024	2.7024	3.0487	3.0487	3.8313	3.1549	3.8313	3.1549	2.4429	2.5486	2.4429	2.5486
C5	1.5343	2.6024	2.1374	2.8228		2.4551	3.1254	3.9744	1.0911	2.6737	3.5648	4.3204	1.0895	1.0831	2.6813	3.4408	4.0885	2.8052	4.7664	4.3052
C6	1.5343	2.6024	2.1374	2.8228	2.4551		3.9744	3.1254	2.6737	1.0911	4.3204	3.5648	2.6813	3.4408	1.0895	1.0831	4.7664	4.3052	4.0885	2.8052
C7	2.6024	1.5343	2.8228	2.1374	3.1254	3.9744		2.4551	3.5648	4.3204	1.0911	2.6737	4.0885	2.8052	4.7664	4.3052	1.0895	1.0831	2.6813	3.4408
C8	2.6024	1.5343	2.8228	2.1374	3.9744	3.1254	2.4551		4.3204	3.5648	2.6737	1.0911	4.7664	4.3052	4.0885	2.8052	2.6813	3.4408	1.0895	1.0831
H9	2.1686	2.9127	3.0487	2.7024	1.0911	2.6737	3.5648	4.3204		2.4267	4.2459	4.8905	1.7570	1.7560	3.0034	3.6913	4.3527	3.1847	4.9879	4.5481
H10	2.1686	2.9127	3.0487	2.7024	2.6737	1.0911	4.3204	3.5648	2.4267		4.8905	4.2459	3.0034	3.6913	1.7570	1.7560	4.9879	4.5481	4.3527	3.1847
H11	2.9127	2.1686	2.7024	3.0487	3.5648	4.3204	1.0911	2.6737	4.2459	4.8905		2.4267	4.3527	3.1847	4.9879	4.5481	1.7570	1.7560	3.0034	3.6913
H12	2.9127	2.1686	2.7024	3.0487	4.3204	3.5648	2.6737	1.0911	4.8905	4.2459	2.4267		4.9879	4.5481	4.3527	3.1847	3.0034	3.6913	1.7570	1.7560
H13	2.1709	3.5389	2.4429	3.8313	1.0895	2.6813	4.0885	4.7664	1.7570	3.0034	4.3527	4.9879		1.7451	2.4449	3.6969	5.1027	3.7618	5.6582	4.9772
H14	2.2070	2.8579	2.5486	3.1549	1.0831	3.4408	2.8052	4.3052	1.7560	3.6913	3.1847	4.5481	1.7451		3.6969	4.3443	3.7618	2.1788	4.9772	4.8601
H15	2.1709	3.5389	2.4429	3.8313	2.6813	1.0895	4.7664	4.0885	3.0034	1.7570	4.9879	4.3527	2.4449	3.6969		1.7451	5.6582	4.9772	5.1027	3.7618
H16	2.2070	2.8579	2.5486	3.1549	3.4408	1.0831	4.3052	2.8052	3.6913	1.7560	4.5481	3.1847	3.6969	4.3443	1.7451		4.9772	4.8601	3.7618	2.1788
H17	3.5389	2.1709	3.8313	2.4429	4.0885	4.7664	1.0895	2.6813	4.3527	4.9879	1.7570	3.0034	5.1027	3.7618	5.6582	4.9772		1.7451	2.4449	3.6969
H18	2.8579	2.2070	3.1549	2.5486	2.8052	4.3052	1.0831	3.4408	3.1847	4.5481	1.7560	3.6913	3.7618	2.1788	4.9772	4.8601	1.7451		3.6969	4.3443
H19	3.5389	2.1709	3.8313	2.4429	4.7664	4.0885	2.6813	1.0895	4.9879	4.3527	3.0034	1.7570	5.6582	4.9772	5.1027	3.7618	2.4449	3.6969		1.7451
H20	2.8579	2.2070	3.1549	2.5486	4.3052	2.8052	3.4408	1.0831	4.5481	3.1847	3.6913	1.7560	4.9772	4.8601	3.7618	2.1788	3.6969	4.3443	1.7451

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	107.050	C1	C2	C7	114.064
C1	C2	C8	114.064	C1	C5	H9	110.237
C1	C5	H13	110.514	C1	C5	H14	113.845
C1	C6	H10	110.237	C1	C6	H15	110.514
C1	C6	H16	113.845	C2	C1	H3	107.050
C2	C1	C5	114.064	C2	C1	C6	114.064
C2	C7	H11	110.237	C2	C7	H17	110.514
C2	C7	H18	113.845	C2	C8	H12	110.237
C2	C8	H19	110.514	C2	C8	H20	113.845
H3	C1	C5	107.525	H3	C1	C6	107.525
H4	C2	C7	107.525	H4	C2	C8	107.525
C5	C1	C6	106.275	C7	C2	C8	106.275
H9	C5	H13	107.365	H9	C5	H14	107.728
H10	C6	H15	107.365	H10	C6	H16	107.728
H11	C7	H17	107.365	H11	C7	H18	107.728
H12	C8	H19	107.365	H12	C8	H20	107.728
H13	C5	H14	106.882	H15	C6	H16	106.882
H17	C7	H18	106.882	H19	C8	H20	106.882

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3=FULL/6-31+G**

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: MP3=FULL/6-31+G**

States and conformations

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