CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G*

	hartrees
Energy at 0K	-236.249916
Energy at 298.15K	-236.265139
HF Energy	-235.402937
Nuclear repulsion energy	263.003016

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 MP2/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3180	3022	0.00
2	A_g	3151	2994	0.00
3	A_g	3070	2917	0.00
4	A_g	3035	2884	0.00
5	A_g	1571	1492	0.00
6	A_g	1539	1462	0.00
7	A_g	1454	1382	0.00
8	A_g	1403	1333	0.00
9	A_g	1239	1178	0.00
10	A_g	1217	1157	0.00
11	A_g	984	935	0.00
12	A_g	779	741	0.00
13	A_g	509	484	0.00
14	A_g	409	388	0.00
15	A_g	243	231	0.00
16	A_u	3180	3022	48.63
17	A_u	3146	2989	0.26
18	A_u	3066	2913	40.42
19	A_u	1549	1472	6.14
20	A_u	1516	1440	2.64
21	A_u	1436	1364	19.15
22	A_u	1364	1296	1.50
23	A_u	1123	1067	1.56
24	A_u	995	946	0.88
25	A_u	944	897	2.51
26	A_u	328	311	0.00
27	A_u	195	185	0.00
28	A_u	69	65	0.00
29	B_g	3165	3008	0.00
30	B_g	3146	2989	0.00
31	B_g	3064	2912	0.00
32	B_g	1526	1450	0.00
33	B_g	1525	1449	0.00
34	B_g	1432	1360	0.00
35	B_g	1382	1313	0.00
36	B_g	1206	1147	0.00
37	B_g	986	937	0.00
38	B_g	939	892	0.00
39	B_g	438	417	0.00
40	B_g	195	185	0.00
41	B_u	3168	3011	66.90
42	B_u	3152	2995	126.88
43	B_u	3067	2915	62.52
44	B_u	3049	2897	30.51
45	B_u	1549	1472	37.19
46	B_u	1540	1463	13.67
47	B_u	1449	1377	23.16
48	B_u	1326	1260	3.08
49	B_u	1201	1141	6.73
50	B_u	1014	964	6.47
51	B_u	901	857	2.35
52	B_u	421	400	0.03
53	B_u	357	339	0.12
54	B_u	225	214	0.03

Unscaled Zero Point Vibrational Energy (zpe) 42056.2 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 39966.0 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 MP2/6-311G*

A	B	C
0.14070	0.09714	0.06297

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

Geometric Data calculated at MP2/6-311G*

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	-1.332	0.747	0.000
H4	1.332	-0.747	0.000
C5	0.231	1.545	1.227
C6	0.231	1.545	-1.227
C7	-0.231	-1.545	1.227
C8	-0.231	-1.545	-1.227
H9	1.320	1.663	1.215
H10	1.320	1.663	-1.215
H11	-1.320	-1.663	1.215
H12	-1.320	-1.663	-1.215
H13	-0.205	2.549	1.220
H14	-0.042	1.093	2.178
H15	-0.205	2.549	-1.220
H16	-0.042	1.093	-2.178
H17	0.205	-2.549	1.220
H18	0.042	-1.093	2.178
H19	0.205	-2.549	-1.220
H20	0.042	-1.093	-2.178

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		1.5671	1.1011	2.1637	1.5345	1.5345	2.6019	2.6019	2.1724	2.1724	2.9122	2.9122	2.1750	2.2130	2.1750	2.2130	3.5432	2.8652	3.5432	2.8652
C2	1.5671		2.1637	1.1011	2.6019	2.6019	1.5345	1.5345	2.9122	2.9122	2.1724	2.1724	3.5432	2.8652	3.5432	2.8652	2.1750	2.2130	2.1750	2.2130
H3	1.1011	2.1637		3.0549	2.1417	2.1417	2.8242	2.8242	3.0578	3.0578	2.6997	2.6997	2.4503	2.5548	2.4503	2.5548	3.8365	3.1652	3.8365	3.1652
H4	2.1637	1.1011	3.0549		2.8242	2.8242	2.1417	2.1417	2.6997	2.6997	3.0578	3.0578	3.8365	3.1652	3.8365	3.1652	2.4503	2.5548	2.4503	2.5548
C5	1.5345	2.6019	2.1417	2.8242		2.4548	3.1253	3.9741	1.0956	2.6771	3.5641	4.3208	1.0943	1.0876	2.6812	3.4461	4.0945	2.8107	4.7703	4.3119
C6	1.5345	2.6019	2.1417	2.8242	2.4548		3.9741	3.1253	2.6771	1.0956	4.3208	3.5641	2.6812	3.4461	1.0943	1.0876	4.7703	4.3119	4.0945	2.8107
C7	2.6019	1.5345	2.8242	2.1417	3.1253	3.9741		2.4548	3.5641	4.3208	1.0956	2.6771	4.0945	2.8107	4.7703	4.3119	1.0943	1.0876	2.6812	3.4461
C8	2.6019	1.5345	2.8242	2.1417	3.9741	3.1253	2.4548		4.3208	3.5641	2.6771	1.0956	4.7703	4.3119	4.0945	2.8107	2.6812	3.4461	1.0943	1.0876
H9	2.1724	2.9122	3.0578	2.6997	1.0956	2.6771	3.5641	4.3208		2.4306	4.2471	4.8934	1.7640	1.7628	3.0073	3.7006	4.3572	3.1870	4.9918	4.5545
H10	2.1724	2.9122	3.0578	2.6997	2.6771	1.0956	4.3208	3.5641	2.4306		4.8934	4.2471	3.0073	3.7006	1.7640	1.7628	4.9918	4.5545	4.3572	3.1870
H11	2.9122	2.1724	2.6997	3.0578	3.5641	4.3208	1.0956	2.6771	4.2471	4.8934		2.4306	4.3572	3.1870	4.9918	4.5545	1.7640	1.7628	3.0073	3.7006
H12	2.9122	2.1724	2.6997	3.0578	4.3208	3.5641	2.6771	1.0956	4.8934	4.2471	2.4306		4.9918	4.5545	4.3572	3.1870	3.0073	3.7006	1.7640	1.7628
H13	2.1750	3.5432	2.4503	3.8365	1.0943	2.6812	4.0945	4.7703	1.7640	3.0073	4.3572	4.9918		1.7503	2.4406	3.7006	5.1144	3.7738	5.6669	4.9872
H14	2.2130	2.8652	2.5548	3.1652	1.0876	3.4461	2.8107	4.3119	1.7628	3.7006	3.1870	4.5545	1.7503		3.7006	4.3558	3.7738	2.1874	4.9872	4.8742
H15	2.1750	3.5432	2.4503	3.8365	2.6812	1.0943	4.7703	4.0945	3.0073	1.7640	4.9918	4.3572	2.4406	3.7006		1.7503	5.6669	4.9872	5.1144	3.7738
H16	2.2130	2.8652	2.5548	3.1652	3.4461	1.0876	4.3119	2.8107	3.7006	1.7628	4.5545	3.1870	3.7006	4.3558	1.7503		4.9872	4.8742	3.7738	2.1874
H17	3.5432	2.1750	3.8365	2.4503	4.0945	4.7703	1.0943	2.6812	4.3572	4.9918	1.7640	3.0073	5.1144	3.7738	5.6669	4.9872		1.7503	2.4406	3.7006
H18	2.8652	2.2130	3.1652	2.5548	2.8107	4.3119	1.0876	3.4461	3.1870	4.5545	1.7628	3.7006	3.7738	2.1874	4.9872	4.8742	1.7503		3.7006	4.3558
H19	3.5432	2.1750	3.8365	2.4503	4.7703	4.0945	2.6812	1.0943	4.9918	4.3572	3.0073	1.7640	5.6669	4.9872	5.1144	3.7738	2.4406	3.7006		1.7503
H20	2.8652	2.2130	3.1652	2.5548	4.3119	2.8107	3.4461	1.0876	4.5545	3.1870	3.7006	1.7628	4.9872	4.8742	3.7738	2.1874	3.7006	4.3558	1.7503

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	107.077	C1	C2	C7	114.041
C1	C2	C8	114.041	C1	C5	H9	110.261
C1	C5	H13	110.541	C1	C5	H14	114.040
C1	C6	H10	110.261	C1	C6	H15	110.541
C1	C6	H16	114.040	C2	C1	H3	107.077
C2	C1	C5	114.041	C2	C1	C6	114.041
C2	C7	H11	110.261	C2	C7	H17	110.541
C2	C7	H18	114.040	C2	C8	H12	110.261
C2	C8	H19	110.541	C2	C8	H20	114.040
H3	C1	C5	107.559	H3	C1	C6	107.559
H4	C2	C7	107.559	H4	C2	C8	107.559
C5	C1	C6	106.232	C7	C2	C8	106.232
H9	C5	H13	107.324	H9	C5	H14	107.700
H10	C6	H15	107.324	H10	C6	H16	107.700
H11	C7	H17	107.324	H11	C7	H18	107.700
H12	C8	H19	107.324	H12	C8	H20	107.700
H13	C5	H14	106.687	H15	C6	H16	106.687
H17	C7	H18	106.687	H19	C8	H20	106.687

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: MP2/6-311G*

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: MP2/6-311G*

States and conformations

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