CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/cc-pVDZ

	hartrees
Energy at 0K	-236.279144
Energy at 298.15K	-236.294338
HF Energy	-235.378789
Nuclear repulsion energy	262.208297

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3199	3040	0.00
2	A_g	3170	3013	0.00
3	A_g	3080	2927	0.00
4	A_g	3045	2894	0.00
5	A_g	1523	1447	0.00
6	A_g	1504	1429	0.00
7	A_g	1417	1347	0.00
8	A_g	1384	1315	0.00
9	A_g	1224	1164	0.00
10	A_g	1201	1142	0.00
11	A_g	980	931	0.00
12	A_g	777	738	0.00
13	A_g	502	478	0.00
14	A_g	396	377	0.00
15	A_g	248	235	0.00
16	A_u	3198	3040	43.44
17	A_u	3166	3009	0.32
18	A_u	3076	2924	41.49
19	A_u	1503	1429	3.63
20	A_u	1480	1407	1.32
21	A_u	1400	1331	7.43
22	A_u	1340	1273	3.11
23	A_u	1121	1066	1.02
24	A_u	980	931	0.78
25	A_u	928	882	1.64
26	A_u	317	302	0.00
27	A_u	203	193	0.01
28	A_u	61	58	0.00
29	B_g	3186	3028	0.00
30	B_g	3166	3009	0.00
31	B_g	3075	2923	0.00
32	B_g	1489	1415	0.00
33	B_g	1483	1410	0.00
34	B_g	1400	1331	0.00
35	B_g	1354	1286	0.00
36	B_g	1198	1138	0.00
37	B_g	976	927	0.00
38	B_g	924	878	0.00
39	B_g	433	412	0.00
40	B_g	210	199	0.00
41	B_u	3188	3030	58.28
42	B_u	3171	3014	106.00
43	B_u	3077	2925	53.61
44	B_u	3058	2906	39.72
45	B_u	1507	1432	19.58
46	B_u	1500	1426	14.78
47	B_u	1412	1342	10.98
48	B_u	1301	1237	5.77
49	B_u	1184	1125	5.83
50	B_u	1000	950	4.13
51	B_u	904	860	2.05
52	B_u	409	389	0.03
53	B_u	352	334	0.09
54	B_u	232	221	0.06

Unscaled Zero Point Vibrational Energy (zpe) 41804.2 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 39730.7 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/cc-pVDZ

A	B	C
0.14046	0.09645	0.06271

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

Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.772	0.000
C2	0.000	-0.772	0.000
H3	-1.060	1.099	0.000
H4	1.060	-1.099	0.000
C5	0.677	1.347	1.250
C6	0.677	1.347	-1.250
C7	-0.677	-1.347	1.250
C8	-0.677	-1.347	-1.250
H9	1.714	0.976	1.331
H10	1.714	0.976	-1.331
H11	-1.714	-0.976	1.331
H12	-1.714	-0.976	-1.331
H13	0.718	2.447	1.197
H14	0.147	1.081	2.177
H15	0.718	2.447	-1.197
H16	0.147	1.081	-2.177
H17	-0.718	-2.447	1.197
H18	-0.147	-1.081	2.177
H19	-0.718	-2.447	-1.197
H20	-0.147	-1.081	-2.177

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		1.5438	1.1094	2.1500	1.5335	1.5335	2.5516	2.5516	2.1795	2.1795	2.7864	2.7864	2.1806	2.2035	2.1806	2.2035	3.5087	2.8622	3.5087	2.8622
C2	1.5438		2.1500	1.1094	2.5516	2.5516	1.5335	1.5335	2.7864	2.7864	2.1795	2.1795	3.5087	2.8622	3.5087	2.8622	2.1806	2.2035	2.1806	2.2035
H3	1.1094	2.1500		3.0535	2.1544	2.1544	2.7733	2.7733	3.0792	3.0792	2.5500	2.5500	2.5325	2.4892	2.5325	2.4892	3.7580	3.2127	3.7580	3.2127
H4	2.1500	1.1094	3.0535		2.7733	2.7733	2.1544	2.1544	2.5500	2.5500	3.0792	3.0792	3.7580	3.2127	3.7580	3.2127	2.5325	2.4892	2.5325	2.4892
C5	1.5335	2.5516	2.1544	2.7733		2.5004	3.0149	3.9169	1.1046	2.8063	3.3344	4.2158	1.1023	1.1000	2.6832	3.4779	4.0430	2.7260	4.7255	4.2798
C6	1.5335	2.5516	2.1544	2.7733	2.5004		3.9169	3.0149	2.8063	1.1046	4.2158	3.3344	2.6832	3.4779	1.1023	1.1000	4.7255	4.2798	4.0430	2.7260
C7	2.5516	1.5335	2.7733	2.1544	3.0149	3.9169		2.5004	3.3344	4.2158	1.1046	2.8063	4.0430	2.7260	4.7255	4.2798	1.1023	1.1000	2.6832	3.4779
C8	2.5516	1.5335	2.7733	2.1544	3.9169	3.0149	2.5004		4.2158	3.3344	2.8063	1.1046	4.7255	4.2798	4.0430	2.7260	2.6832	3.4779	1.1023	1.1000
H9	2.1795	2.7864	3.0792	2.5500	1.1046	2.8063	3.3344	4.2158		2.6616	3.9447	4.7587	1.7816	1.7838	3.0894	3.8431	4.2015	2.8998	4.9013	4.4717
H10	2.1795	2.7864	3.0792	2.5500	2.8063	1.1046	4.2158	3.3344	2.6616		4.7587	3.9447	3.0894	3.8431	1.7816	1.7838	4.9013	4.4717	4.2015	2.8998
H11	2.7864	2.1795	2.5500	3.0792	3.3344	4.2158	1.1046	2.8063	3.9447	4.7587		2.6616	4.2015	2.8998	4.9013	4.4717	1.7816	1.7838	3.0894	3.8431
H12	2.7864	2.1795	2.5500	3.0792	4.2158	3.3344	2.8063	1.1046	4.7587	3.9447	2.6616		4.9013	4.4717	4.2015	2.8998	3.0894	3.8431	1.7816	1.7838
H13	2.1806	3.5087	2.5325	3.7580	1.1023	2.6832	4.0430	4.7255	1.7816	3.0894	4.2015	4.9013		1.7761	2.3933	3.6843	5.1010	3.7624	5.6346	4.9574
H14	2.2035	2.8622	2.4892	3.2127	1.1000	3.4779	2.7260	4.2798	1.7838	3.8431	2.8998	4.4717	1.7761		3.6843	4.3535	3.7624	2.1813	4.9574	4.8694
H15	2.1806	3.5087	2.5325	3.7580	2.6832	1.1023	4.7255	4.0430	3.0894	1.7816	4.9013	4.2015	2.3933	3.6843		1.7761	5.6346	4.9574	5.1010	3.7624
H16	2.2035	2.8622	2.4892	3.2127	3.4779	1.1000	4.2798	2.7260	3.8431	1.7838	4.4717	2.8998	3.6843	4.3535	1.7761		4.9574	4.8694	3.7624	2.1813
H17	3.5087	2.1806	3.7580	2.5325	4.0430	4.7255	1.1023	2.6832	4.2015	4.9013	1.7816	3.0894	5.1010	3.7624	5.6346	4.9574		1.7761	2.3933	3.6843
H18	2.8622	2.2035	3.2127	2.4892	2.7260	4.2798	1.1000	3.4779	2.8998	4.4717	1.7838	3.8431	3.7624	2.1813	4.9574	4.8694	1.7761		3.6843	4.3535
H19	3.5087	2.1806	3.7580	2.5325	4.7255	4.0430	2.6832	1.1023	4.9013	4.2015	3.0894	1.7816	5.6346	4.9574	5.1010	3.7624	2.3933	3.6843		1.7761
H20	2.8622	2.2035	3.2127	2.4892	4.2798	2.7260	3.4779	1.1000	4.4717	2.8998	3.8431	1.7838	4.9574	4.8694	3.7624	2.1813	3.6843	4.3535	1.7761

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	107.127	C1	C2	C7	112.030
C1	C2	C8	112.030	C1	C5	H9	110.356
C1	C5	H13	110.574	C1	C5	H14	112.546
C1	C6	H10	110.356	C1	C6	H15	110.574
C1	C6	H16	112.546	C2	C1	H3	107.127
C2	C1	C5	112.030	C2	C1	C6	112.030
C2	C7	H11	110.356	C2	C7	H17	110.574
C2	C7	H18	112.546	C2	C8	H12	110.356
C2	C8	H19	110.574	C2	C8	H20	112.546
H3	C1	C5	108.131	H3	C1	C6	108.131
H4	C2	C7	108.131	H4	C2	C8	108.131
C5	C1	C6	109.224	C7	C2	C8	109.224
H9	C5	H13	107.663	H9	C5	H14	108.020
H10	C6	H15	107.663	H10	C6	H16	108.020
H11	C7	H17	107.663	H11	C7	H18	108.020
H12	C8	H19	107.663	H12	C8	H20	108.020
H13	C5	H14	107.502	H15	C6	H16	107.502
H17	C7	H18	107.502	H19	C8	H20	107.502

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/cc-pVDZ

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/cc-pVDZ

States and conformations

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