CCCBDB calculation results Page

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

Energy calculated at CID/6-31G

	hartrees
Energy at 0K	-235.788916
Energy at 298.15K	-235.804297
Nuclear repulsion energy	261.226775

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 CID/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3208	3000	0.00
2	A_g	3178	2972	0.00
3	A_g	3113	2911	0.00
4	A_g	3061	2863	0.00
5	A_g	1627	1521	0.00
6	A_g	1602	1499	0.00
7	A_g	1530	1430	0.00
8	A_g	1461	1366	0.00
9	A_g	1298	1214	0.00
10	A_g	1273	1191	0.00
11	A_g	1002	937	0.00
12	A_g	790	739	0.00
13	A_g	527	493	0.00
14	A_g	410	383	0.00
15	A_g	243	227	0.00
16	A_u	3206	2999	68.30
17	A_u	3170	2964	0.29
18	A_u	3104	2903	43.24
19	A_u	1611	1506	5.44
20	A_u	1586	1483	2.00
21	A_u	1510	1412	12.55
22	A_u	1431	1338	3.24
23	A_u	1143	1069	2.66
24	A_u	1037	970	0.13
25	A_u	994	929	2.37
26	A_u	325	304	0.00
27	A_u	202	189	0.02
28	A_u	63	59	0.00
29	B_g	3191	2984	0.00
30	B_g	3170	2964	0.00
31	B_g	3103	2902	0.00
32	B_g	1594	1490	0.00
33	B_g	1592	1489	0.00
34	B_g	1503	1406	0.00
35	B_g	1452	1358	0.00
36	B_g	1242	1161	0.00
37	B_g	1019	953	0.00
38	B_g	990	926	0.00
39	B_g	453	424	0.00
40	B_g	204	191	0.00
41	B_u	3195	2988	84.96
42	B_u	3179	2973	165.84
43	B_u	3107	2905	68.42
44	B_u	3076	2876	39.75
45	B_u	1609	1505	24.19
46	B_u	1604	1500	12.58
47	B_u	1523	1424	16.29
48	B_u	1402	1312	4.20
49	B_u	1256	1174	7.50
50	B_u	1070	1001	6.52
51	B_u	911	852	1.71
52	B_u	434	406	0.10
53	B_u	368	344	0.12
54	B_u	224	210	0.03

Unscaled Zero Point Vibrational Energy (zpe) 43086.0 cm^-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 40294.0 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 CID/6-31G

A	B	C
0.13889	0.09531	0.06185

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

Geometric Data calculated at CID/6-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.778	0.000
C2	0.000	-0.778	0.000
H3	-1.052	1.100	0.000
H4	1.052	-1.100	0.000
C5	0.676	1.360	1.261
C6	0.676	1.360	-1.261
C7	-0.676	-1.360	1.261
C8	-0.676	-1.360	-1.261
H9	1.703	0.988	1.352
H10	1.703	0.988	-1.352
H11	-1.703	-0.988	1.352
H12	-1.703	-0.988	-1.352
H13	0.719	2.452	1.199
H14	0.137	1.102	2.174
H15	0.719	2.452	-1.199
H16	0.137	1.102	-2.174
H17	-0.719	-2.452	1.199
H18	-0.137	-1.102	2.174
H19	-0.719	-2.452	-1.199
H20	-0.137	-1.102	-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		1.5557	1.1003	2.1528	1.5446	1.5446	2.5727	2.5727	2.1843	2.1843	2.8008	2.8008	2.1812	2.2026	2.1812	2.2026	3.5195	2.8776	3.5195	2.8776
C2	1.5557		2.1528	1.1003	2.5727	2.5727	1.5446	1.5446	2.8008	2.8008	2.1843	2.1843	3.5195	2.8776	3.5195	2.8776	2.1812	2.2026	2.1812	2.2026
H3	1.1003	2.1528		3.0448	2.1547	2.1547	2.7905	2.7905	3.0707	3.0707	2.5714	2.5714	2.5301	2.4781	2.5301	2.4781	3.7641	3.2274	3.7641	3.2274
H4	2.1528	1.1003	3.0448		2.7905	2.7905	2.1547	2.1547	2.5714	2.5714	3.0707	3.0707	3.7641	3.2274	3.7641	3.2274	2.5301	2.4781	2.5301	2.4781
C5	1.5446	2.5727	2.1547	2.7905		2.5216	3.0382	3.9483	1.0961	2.8319	3.3437	4.2425	1.0941	1.0918	2.6915	3.4867	4.0601	2.7493	4.7467	4.3040
C6	1.5446	2.5727	2.1547	2.7905	2.5216		3.9483	3.0382	2.8319	1.0961	4.2425	3.3437	2.6915	3.4867	1.0941	1.0918	4.7467	4.3040	4.0601	2.7493
C7	2.5727	1.5446	2.7905	2.1547	3.0382	3.9483		2.5216	3.3437	4.2425	1.0961	2.8319	4.0601	2.7493	4.7467	4.3040	1.0941	1.0918	2.6915	3.4867
C8	2.5727	1.5446	2.7905	2.1547	3.9483	3.0382	2.5216		4.2425	3.3437	2.8319	1.0961	4.7467	4.3040	4.0601	2.7493	2.6915	3.4867	1.0941	1.0918
H9	2.1843	2.8008	3.0707	2.5714	1.0961	2.8319	3.3437	4.2425		2.7040	3.9370	4.7761	1.7705	1.7723	3.1015	3.8601	4.2096	2.9030	4.9199	4.4929
H10	2.1843	2.8008	3.0707	2.5714	2.8319	1.0961	4.2425	3.3437	2.7040		4.7761	3.9370	3.1015	3.8601	1.7705	1.7723	4.9199	4.4929	4.2096	2.9030
H11	2.8008	2.1843	2.5714	3.0707	3.3437	4.2425	1.0961	2.8319	3.9370	4.7761		2.7040	4.2096	2.9030	4.9199	4.4929	1.7705	1.7723	3.1015	3.8601
H12	2.8008	2.1843	2.5714	3.0707	4.2425	3.3437	2.8319	1.0961	4.7761	3.9370	2.7040		4.9199	4.4929	4.2096	2.9030	3.1015	3.8601	1.7705	1.7723
H13	2.1812	3.5195	2.5301	3.7641	1.0941	2.6915	4.0601	4.7467	1.7705	3.1015	4.2096	4.9199		1.7642	2.3981	3.6798	5.1105	3.7835	5.6452	4.9743
H14	2.2026	2.8776	2.4781	3.2274	1.0918	3.4867	2.7493	4.3040	1.7723	3.8601	2.9030	4.4929	1.7642		3.6798	4.3486	3.7835	2.2210	4.9743	4.8830
H15	2.1812	3.5195	2.5301	3.7641	2.6915	1.0941	4.7467	4.0601	3.1015	1.7705	4.9199	4.2096	2.3981	3.6798		1.7642	5.6452	4.9743	5.1105	3.7835
H16	2.2026	2.8776	2.4781	3.2274	3.4867	1.0918	4.3040	2.7493	3.8601	1.7723	4.4929	2.9030	3.6798	4.3486	1.7642		4.9743	4.8830	3.7835	2.2210
H17	3.5195	2.1812	3.7641	2.5301	4.0601	4.7467	1.0941	2.6915	4.2096	4.9199	1.7705	3.1015	5.1105	3.7835	5.6452	4.9743		1.7642	2.3981	3.6798
H18	2.8776	2.2026	3.2274	2.4781	2.7493	4.3040	1.0918	3.4867	2.9030	4.4929	1.7723	3.8601	3.7835	2.2210	4.9743	4.8830	1.7642		3.6798	4.3486
H19	3.5195	2.1812	3.7641	2.5301	4.7467	4.0601	2.6915	1.0941	4.9199	4.2096	3.1015	1.7705	5.6452	4.9743	5.1105	3.7835	2.3981	3.6798		1.7642
H20	2.8776	2.2026	3.2274	2.4781	4.3040	2.7493	3.4867	1.0918	4.4929	2.9030	3.8601	1.7723	4.9743	4.8830	3.7835	2.2210	3.6798	4.3486	1.7642

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	107.048	C1	C2	C7	112.158
C1	C2	C8	112.158	C1	C5	H9	110.465
C1	C5	H13	110.334	C1	C5	H14	112.188
C1	C6	H10	110.465	C1	C6	H15	110.334
C1	C6	H16	112.188	C2	C1	H3	107.048
C2	C1	C5	112.158	C2	C1	C6	112.158
C2	C7	H11	110.465	C2	C7	H17	110.334
C2	C7	H18	112.188	C2	C8	H12	110.465
C2	C8	H19	110.334	C2	C8	H20	112.188
H3	C1	C5	107.926	H3	C1	C6	107.926
H4	C2	C7	107.926	H4	C2	C8	107.926
C5	C1	C6	109.421	C7	C2	C8	109.421
H9	C5	H13	107.872	H9	C5	H14	108.209
H10	C6	H15	107.872	H10	C6	H16	108.209
H11	C7	H17	107.872	H11	C7	H18	108.209
H12	C8	H19	107.872	H12	C8	H20	108.209
H13	C5	H14	107.626	H15	C6	H16	107.626
H17	C7	H18	107.626	H19	C8	H20	107.626

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: CID/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: CID/6-31G

States and conformations

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