CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-236.250539
Energy at 298.15K	-236.265832
HF Energy	-235.362131
Nuclear repulsion energy	262.776498

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3198	3001	0.00
2	A_g	3168	2973	0.00
3	A_g	3098	2906	0.00
4	A_g	3050	2862	0.00
5	A_g	1589	1491	0.00
6	A_g	1565	1469	0.00
7	A_g	1484	1392	0.00
8	A_g	1444	1355	0.00
9	A_g	1262	1184	0.00
10	A_g	1240	1164	0.00
11	A_g	997	935	0.00
12	A_g	788	740	0.00
13	A_g	518	486	0.00
14	A_g	412	386	0.00
15	A_g	246	231	0.00
16	A_u	3197	3000	52.19
17	A_u	3163	2967	0.39
18	A_u	3093	2902	32.83
19	A_u	1571	1474	5.48
20	A_u	1545	1449	1.37
21	A_u	1467	1376	12.01
22	A_u	1395	1309	2.03
23	A_u	1135	1065	1.31
24	A_u	1010	948	0.75
25	A_u	960	901	2.18
26	A_u	330	309	0.00
27	A_u	204	191	0.02
28	A_u	64	60	0.00
29	B_g	3183	2986	0.00
30	B_g	3163	2967	0.00
31	B_g	3091	2901	0.00
32	B_g	1553	1457	0.00
33	B_g	1550	1454	0.00
34	B_g	1465	1374	0.00
35	B_g	1414	1326	0.00
36	B_g	1223	1148	0.00
37	B_g	998	937	0.00
38	B_g	956	897	0.00
39	B_g	444	416	0.00
40	B_g	210	197	0.00
41	B_u	3186	2989	67.34
42	B_u	3169	2973	123.33
43	B_u	3095	2904	52.49
44	B_u	3064	2875	35.85
45	B_u	1571	1474	23.45
46	B_u	1564	1468	12.47
47	B_u	1479	1387	15.76
48	B_u	1356	1272	4.67
49	B_u	1223	1147	6.36
50	B_u	1034	971	5.64
51	B_u	912	855	2.15
52	B_u	427	400	0.06
53	B_u	362	340	0.11
54	B_u	230	216	0.03

Unscaled Zero Point Vibrational Energy (zpe) 42554.4 cm^-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 39928.8 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/6-31G*

A	B	C
0.14093	0.09662	0.06279

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

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

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.230	0.750	0.000
C2	0.230	-0.750	0.000
H3	-1.331	0.749	0.000
H4	1.331	-0.749	0.000
C5	0.230	1.552	1.226
C6	0.230	1.552	-1.226
C7	-0.230	-1.552	1.226
C8	-0.230	-1.552	-1.226
H9	1.320	1.673	1.212
H10	1.320	1.673	-1.212
H11	-1.320	-1.673	1.212
H12	-1.320	-1.673	-1.212
H13	-0.210	2.554	1.215
H14	-0.040	1.101	2.179
H15	-0.210	2.554	-1.215
H16	-0.040	1.101	-2.179
H17	0.210	-2.554	1.215
H18	0.040	-1.101	2.179
H19	0.210	-2.554	-1.215
H20	0.040	-1.101	-2.179

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		1.5698	1.1008	2.1648	1.5356	1.5356	2.6084	2.6084	2.1735	2.1735	2.9205	2.9205	2.1753	2.2150	2.1753	2.2150	3.5485	2.8716	3.5485	2.8716
C2	1.5698		2.1648	1.1008	2.6084	2.6084	1.5356	1.5356	2.9205	2.9205	2.1735	2.1735	3.5485	2.8716	3.5485	2.8716	2.1753	2.2150	2.1753	2.2150
H3	1.1008	2.1648		3.0549	2.1415	2.1415	2.8302	2.8302	3.0579	3.0579	2.7086	2.7086	2.4481	2.5569	2.4481	2.5569	3.8425	3.1700	3.8425	3.1700
H4	2.1648	1.1008	3.0549		2.8302	2.8302	2.1415	2.1415	2.7086	2.7086	3.0579	3.0579	3.8425	3.1700	3.8425	3.1700	2.4481	2.5569	2.4481	2.5569
C5	1.5356	2.6084	2.1415	2.8302		2.4522	3.1379	3.9824	1.0963	2.6734	3.5783	4.3300	1.0950	1.0882	2.6755	3.4453	4.1065	2.8249	4.7773	4.3204
C6	1.5356	2.6084	2.1415	2.8302	2.4522		3.9824	3.1379	2.6734	1.0963	4.3300	3.5783	2.6755	3.4453	1.0950	1.0882	4.7773	4.3204	4.1065	2.8249
C7	2.6084	1.5356	2.8302	2.1415	3.1379	3.9824		2.4522	3.5783	4.3300	1.0963	2.6734	4.1065	2.8249	4.7773	4.3204	1.0950	1.0882	2.6755	3.4453
C8	2.6084	1.5356	2.8302	2.1415	3.9824	3.1379	2.4522		4.3300	3.5783	2.6734	1.0963	4.7773	4.3204	4.1065	2.8249	2.6755	3.4453	1.0950	1.0882
H9	2.1735	2.9205	3.0579	2.7086	1.0963	2.6734	3.5783	4.3300		2.4244	4.2620	4.9033	1.7654	1.7638	3.0014	3.6980	4.3709	3.2041	4.9996	4.5640
H10	2.1735	2.9205	3.0579	2.7086	2.6734	1.0963	4.3300	3.5783	2.4244		4.9033	4.2620	3.0014	3.6980	1.7654	1.7638	4.9996	4.5640	4.3709	3.2041
H11	2.9205	2.1735	2.7086	3.0579	3.5783	4.3300	1.0963	2.6734	4.2620	4.9033		2.4244	4.3709	3.2041	4.9996	4.5640	1.7654	1.7638	3.0014	3.6980
H12	2.9205	2.1735	2.7086	3.0579	4.3300	3.5783	2.6734	1.0963	4.9033	4.2620	2.4244		4.9996	4.5640	4.3709	3.2041	3.0014	3.6980	1.7654	1.7638
H13	2.1753	3.5485	2.4481	3.8425	1.0950	2.6755	4.1065	4.7773	1.7654	3.0014	4.3709	4.9996		1.7525	2.4301	3.6960	5.1262	3.7883	5.6730	4.9941
H14	2.2150	2.8716	2.5569	3.1700	1.0882	3.4453	2.8249	4.3204	1.7638	3.6980	3.2041	4.5640	1.7525		3.6960	4.3575	3.7883	2.2028	4.9941	4.8827
H15	2.1753	3.5485	2.4481	3.8425	2.6755	1.0950	4.7773	4.1065	3.0014	1.7654	4.9996	4.3709	2.4301	3.6960		1.7525	5.6730	4.9941	5.1262	3.7883
H16	2.2150	2.8716	2.5569	3.1700	3.4453	1.0882	4.3204	2.8249	3.6980	1.7638	4.5640	3.2041	3.6960	4.3575	1.7525		4.9941	4.8827	3.7883	2.2028
H17	3.5485	2.1753	3.8425	2.4481	4.1065	4.7773	1.0950	2.6755	4.3709	4.9996	1.7654	3.0014	5.1262	3.7883	5.6730	4.9941		1.7525	2.4301	3.6960
H18	2.8716	2.2150	3.1700	2.5569	2.8249	4.3204	1.0882	3.4453	3.2041	4.5640	1.7638	3.6980	3.7883	2.2028	4.9941	4.8827	1.7525		3.6960	4.3575
H19	3.5485	2.1753	3.8425	2.4481	4.7773	4.1065	2.6755	1.0950	4.9996	4.3709	3.0014	1.7654	5.6730	4.9941	5.1262	3.7883	2.4301	3.6960		1.7525
H20	2.8716	2.2150	3.1700	2.5569	4.3204	2.8249	3.4453	1.0882	4.5640	3.2041	3.6980	1.7638	4.9941	4.8827	3.7883	2.2028	3.6960	4.3575	1.7525

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	107.004	C1	C2	C7	114.266
C1	C2	C8	114.266	C1	C5	H9	110.224
C1	C5	H13	110.442	C1	C5	H14	114.077
C1	C6	H10	110.224	C1	C6	H15	110.442
C1	C6	H16	114.077	C2	C1	H3	107.004
C2	C1	C5	114.266	C2	C1	C6	114.266
C2	C7	H11	110.224	C2	C7	H17	110.442
C2	C7	H18	114.077	C2	C8	H12	110.224
C2	C8	H19	110.442	C2	C8	H20	114.077
H3	C1	C5	107.492	H3	C1	C6	107.492
H4	C2	C7	107.492	H4	C2	C8	107.492
C5	C1	C6	105.963	C7	C2	C8	105.963
H9	C5	H13	107.350	H9	C5	H14	107.688
H10	C6	H15	107.350	H10	C6	H16	107.688
H11	C7	H17	107.350	H11	C7	H18	107.688
H12	C8	H19	107.350	H12	C8	H20	107.688
H13	C5	H14	106.776	H15	C6	H16	106.776
H17	C7	H18	106.776	H19	C8	H20	106.776

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/6-31G*

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: MP3=FULL/6-31G*

States and conformations

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