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	-236.065913
Energy at 298.15K	-236.081352
HF Energy	-235.362790
Nuclear repulsion energy	263.488284

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	3264	3015	0.00
2	A_g	3234	2987	0.00
3	A_g	3166	2925	0.00
4	A_g	3124	2886	0.00
5	A_g	1630	1506	0.00
6	A_g	1605	1483	0.00
7	A_g	1527	1410	0.00
8	A_g	1486	1373	0.00
9	A_g	1295	1196	0.00
10	A_g	1272	1175	0.00
11	A_g	1020	942	0.00
12	A_g	806	745	0.00
13	A_g	529	488	0.00
14	A_g	419	387	0.00
15	A_g	253	233	0.00
16	A_u	3263	3014	60.84
17	A_u	3226	2980	0.30
18	A_u	3159	2918	37.29
19	A_u	1611	1488	4.86
20	A_u	1584	1463	1.20
21	A_u	1510	1395	10.08
22	A_u	1433	1324	2.34
23	A_u	1159	1070	1.55
24	A_u	1036	957	0.62
25	A_u	985	910	1.92
26	A_u	335	310	0.00
27	A_u	209	193	0.02
28	A_u	64	59	0.00
29	B_g	3248	3000	0.00
30	B_g	3227	2980	0.00
31	B_g	3158	2917	0.00
32	B_g	1592	1471	0.00
33	B_g	1590	1469	0.00
34	B_g	1509	1394	0.00
35	B_g	1452	1341	0.00
36	B_g	1253	1157	0.00
37	B_g	1022	944	0.00
38	B_g	981	906	0.00
39	B_g	452	417	0.00
40	B_g	213	197	0.00
41	B_u	3251	3003	77.89
42	B_u	3235	2988	145.49
43	B_u	3163	2921	62.10
44	B_u	3137	2898	34.82
45	B_u	1611	1488	22.76
46	B_u	1604	1481	10.17
47	B_u	1522	1406	13.61
48	B_u	1393	1286	5.13
49	B_u	1255	1159	6.69
50	B_u	1062	981	4.99
51	B_u	931	860	1.71
52	B_u	436	403	0.04
53	B_u	371	343	0.11
54	B_u	235	217	0.03

Unscaled Zero Point Vibrational Energy (zpe) 43552.4 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 40229.4 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
0.14175	0.09694	0.06303

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	0.770	0.000
C2	0.000	-0.770	0.000
H3	-1.045	1.094	0.000
H4	1.045	-1.094	0.000
C5	0.671	1.348	1.246
C6	0.671	1.348	-1.246
C7	-0.671	-1.348	1.246
C8	-0.671	-1.348	-1.246
H9	1.695	0.984	1.336
H10	1.695	0.984	-1.336
H11	-1.695	-0.984	1.336
H12	-1.695	-0.984	-1.336
H13	0.711	2.434	1.189
H14	0.142	1.090	2.160
H15	0.711	2.434	-1.189
H16	0.142	1.090	-2.160
H17	-0.711	-2.434	1.189
H18	-0.142	-1.090	2.160
H19	-0.711	-2.434	-1.189
H20	-0.142	-1.090	-2.160

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		1.5392	1.0946	2.1371	1.5287	1.5287	2.5467	2.5467	2.1691	2.1691	2.7809	2.7809	2.1656	2.1880	2.1656	2.1880	3.4906	2.8537	3.4906	2.8537
C2	1.5392		2.1371	1.0946	2.5467	2.5467	1.5287	1.5287	2.7809	2.7809	2.1691	2.1691	3.4906	2.8537	3.4906	2.8537	2.1656	2.1880	2.1656	2.1880
H3	1.0946	2.1371		3.0267	2.1358	2.1358	2.7671	2.7671	3.0509	3.0509	2.5547	2.5547	2.5086	2.4645	2.5086	2.4645	3.7386	3.2020	3.7386	3.2020
H4	2.1371	1.0946	3.0267		2.7671	2.7671	2.1358	2.1358	2.5547	2.5547	3.0509	3.0509	3.7386	3.2020	3.7386	3.2020	2.5086	2.4645	2.5086	2.4645
C5	1.5287	2.5467	2.1358	2.7671		2.4923	3.0107	3.9085	1.0909	2.8020	3.3228	4.2074	1.0890	1.0867	2.6667	3.4564	4.0270	2.7272	4.7055	4.2666
C6	1.5287	2.5467	2.1358	2.7671	2.4923		3.9085	3.0107	2.8020	1.0909	4.2074	3.3228	2.6667	3.4564	1.0890	1.0867	4.7055	4.2666	4.0270	2.7272
C7	2.5467	1.5287	2.7671	2.1358	3.0107	3.9085		2.4923	3.3228	4.2074	1.0909	2.8020	4.0270	2.7272	4.7055	4.2666	1.0890	1.0867	2.6667	3.4564
C8	2.5467	1.5287	2.7671	2.1358	3.9085	3.0107	2.4923		4.2074	3.3228	2.8020	1.0909	4.7055	4.2666	4.0270	2.7272	2.6667	3.4564	1.0890	1.0867
H9	2.1691	2.7809	3.0509	2.5547	1.0909	2.8020	3.3228	4.2074		2.6726	3.9198	4.7442	1.7593	1.7614	3.0740	3.8271	4.1826	2.8902	4.8835	4.4607
H10	2.1691	2.7809	3.0509	2.5547	2.8020	1.0909	4.2074	3.3228	2.6726		4.7442	3.9198	3.0740	3.8271	1.7593	1.7614	4.8835	4.4607	4.1826	2.8902
H11	2.7809	2.1691	2.5547	3.0509	3.3228	4.2074	1.0909	2.8020	3.9198	4.7442		2.6726	4.1826	2.8902	4.8835	4.4607	1.7593	1.7614	3.0740	3.8271
H12	2.7809	2.1691	2.5547	3.0509	4.2074	3.3228	2.8020	1.0909	4.7442	3.9198	2.6726		4.8835	4.4607	4.1826	2.8902	3.0740	3.8271	1.7593	1.7614
H13	2.1656	3.4906	2.5086	3.7386	1.0890	2.6667	4.0270	4.7055	1.7593	3.0740	4.1826	4.8835		1.7532	2.3775	3.6529	5.0721	3.7540	5.6017	4.9358
H14	2.1880	2.8537	2.4645	3.2020	1.0867	3.4564	2.7272	4.2666	1.7614	3.8271	2.8902	4.4607	1.7532		3.6529	4.3196	3.7540	2.1986	4.9358	4.8469
H15	2.1656	3.4906	2.5086	3.7386	2.6667	1.0890	4.7055	4.0270	3.0740	1.7593	4.8835	4.1826	2.3775	3.6529		1.7532	5.6017	4.9358	5.0721	3.7540
H16	2.1880	2.8537	2.4645	3.2020	3.4564	1.0867	4.2666	2.7272	3.8271	1.7614	4.4607	2.8902	3.6529	4.3196	1.7532		4.9358	4.8469	3.7540	2.1986
H17	3.4906	2.1656	3.7386	2.5086	4.0270	4.7055	1.0890	2.6667	4.1826	4.8835	1.7593	3.0740	5.0721	3.7540	5.6017	4.9358		1.7532	2.3775	3.6529
H18	2.8537	2.1880	3.2020	2.4645	2.7272	4.2666	1.0867	3.4564	2.8902	4.4607	1.7614	3.8271	3.7540	2.1986	4.9358	4.8469	1.7532		3.6529	4.3196
H19	3.4906	2.1656	3.7386	2.5086	4.7055	4.0270	2.6667	1.0890	4.8835	4.1826	3.0740	1.7593	5.6017	4.9358	5.0721	3.7540	2.3775	3.6529		1.7532
H20	2.8537	2.1880	3.2020	2.4645	4.2666	2.7272	3.4564	1.0867	4.4607	2.8902	3.8271	1.7614	4.9358	4.8469	3.7540	2.1986	3.6529	4.3196	1.7532

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	107.260	C1	C2	C7	112.218
C1	C2	C8	112.218	C1	C5	H9	110.683
C1	C5	H13	110.522	C1	C5	H14	112.466
C1	C6	H10	110.683	C1	C6	H15	110.522
C1	C6	H16	112.466	C2	C1	H3	107.260
C2	C1	C5	112.218	C2	C1	C6	112.218
C2	C7	H11	110.683	C2	C7	H17	110.522
C2	C7	H18	112.466	C2	C8	H12	110.683
C2	C8	H19	110.522	C2	C8	H20	112.466
H3	C1	C5	107.868	H3	C1	C6	107.868
H4	C2	C7	107.868	H4	C2	C8	107.868
C5	C1	C6	109.207	C7	C2	C8	109.207
H9	C5	H13	107.620	H9	C5	H14	107.976
H10	C6	H15	107.620	H10	C6	H16	107.976
H11	C7	H17	107.620	H11	C7	H18	107.976
H12	C8	H19	107.620	H12	C8	H20	107.976
H13	C5	H14	107.384	H15	C6	H16	107.384
H17	C7	H18	107.384	H19	C8	H20	107.384

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-)