CCCBDB calculation results Page

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

Energy calculated at CID/6-311G*

	hartrees
Energy at 0K	-236.139243
Energy at 298.15K	-236.154672
Nuclear repulsion energy	263.532562

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3240	3010	0.00
2	A_g	3210	2982	0.00
3	A_g	3144	2921	0.00
4	A_g	3109	2888	0.00
5	A_g	1617	1502	0.00
6	A_g	1588	1475	0.00
7	A_g	1512	1405	0.00
8	A_g	1473	1368	0.00
9	A_g	1284	1193	0.00
10	A_g	1261	1171	0.00
11	A_g	1013	941	0.00
12	A_g	800	744	0.00
13	A_g	526	488	0.00
14	A_g	418	388	0.00
15	A_g	251	233	0.00
16	A_u	3239	3009	66.59
17	A_u	3202	2975	0.48
18	A_u	3136	2914	41.86
19	A_u	1595	1482	5.08
20	A_u	1565	1454	2.23
21	A_u	1495	1389	14.78
22	A_u	1420	1319	1.48
23	A_u	1151	1070	1.92
24	A_u	1028	955	0.69
25	A_u	977	908	1.90
26	A_u	334	310	0.01
27	A_u	205	190	0.00
28	A_u	65	61	0.00
29	B_g	3222	2994	0.00
30	B_g	3202	2975	0.00
31	B_g	3135	2913	0.00
32	B_g	1574	1462	0.00
33	B_g	1573	1462	0.00
34	B_g	1495	1389	0.00
35	B_g	1438	1336	0.00
36	B_g	1245	1156	0.00
37	B_g	1015	943	0.00
38	B_g	973	904	0.00
39	B_g	450	418	0.00
40	B_g	206	191	0.00
41	B_u	3226	2998	89.13
42	B_u	3211	2984	170.74
43	B_u	3141	2918	77.58
44	B_u	3121	2900	27.92
45	B_u	1597	1483	32.00
46	B_u	1587	1474	11.65
47	B_u	1507	1400	18.64
48	B_u	1382	1284	3.55
49	B_u	1245	1157	6.89
50	B_u	1053	978	5.02
51	B_u	925	860	1.60
52	B_u	434	403	0.02
53	B_u	369	343	0.13
54	B_u	232	216	0.04

Unscaled Zero Point Vibrational Energy (zpe) 43206.2 cm^-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 40142.9 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/6-311G*

A	B	C
0.14153	0.09710	0.06304

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

Geometric Data calculated at CID/6-311G*

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	1.095	0.000
H4	1.045	-1.095	0.000
C5	0.669	1.347	1.247
C6	0.669	1.347	-1.247
C7	-0.669	-1.347	1.247
C8	-0.669	-1.347	-1.247
H9	1.691	0.979	1.344
H10	1.691	0.979	-1.344
H11	-1.691	-0.979	1.344
H12	-1.691	-0.979	-1.344
H13	0.716	2.432	1.190
H14	0.137	1.095	2.159
H15	0.716	2.432	-1.190
H16	0.137	1.095	-2.159
H17	-0.716	-2.432	1.190
H18	-0.137	-1.095	2.159
H19	-0.716	-2.432	-1.190
H20	-0.137	-1.095	-2.159

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		1.5394	1.0940	2.1370	1.5286	1.5286	2.5461	2.5461	2.1700	2.1700	2.7789	2.7789	2.1662	2.1877	2.1662	2.1877	3.4900	2.8561	3.4900	2.8561
C2	1.5394		2.1370	1.0940	2.5461	2.5461	1.5286	1.5286	2.7789	2.7789	2.1700	2.1700	3.4900	2.8561	3.4900	2.8561	2.1662	2.1877	2.1662	2.1877
H3	1.0940	2.1370		3.0261	2.1348	2.1348	2.7669	2.7669	3.0501	3.0501	2.5539	2.5539	2.5112	2.4612	2.5112	2.4612	3.7364	3.2061	3.7364	3.2061
H4	2.1370	1.0940	3.0261		2.7669	2.7669	2.1348	2.1348	2.5539	2.5539	3.0501	3.0501	3.7364	3.2061	3.7364	3.2061	2.5112	2.4612	2.5112	2.4612
C5	1.5286	2.5461	2.1348	2.7669		2.4944	3.0078	3.9076	1.0901	2.8093	3.3150	4.2063	1.0878	1.0855	2.6685	3.4568	4.0251	2.7283	4.7052	4.2679
C6	1.5286	2.5461	2.1348	2.7669	2.4944		3.9076	3.0078	2.8093	1.0901	4.2063	3.3150	2.6685	3.4568	1.0878	1.0855	4.7052	4.2679	4.0251	2.7283
C7	2.5461	1.5286	2.7669	2.1348	3.0078	3.9076		2.4944	3.3150	4.2063	1.0901	2.8093	4.0251	2.7283	4.7052	4.2679	1.0878	1.0855	2.6685	3.4568
C8	2.5461	1.5286	2.7669	2.1348	3.9076	3.0078	2.4944		4.2063	3.3150	2.8093	1.0901	4.7052	4.2679	4.0251	2.7283	2.6685	3.4568	1.0878	1.0855
H9	2.1700	2.7789	3.0501	2.5539	1.0901	2.8093	3.3150	4.2063		2.6875	3.9077	4.7427	1.7565	1.7588	3.0794	3.8339	4.1776	2.8821	4.8836	4.4623
H10	2.1700	2.7789	3.0501	2.5539	2.8093	1.0901	4.2063	3.3150	2.6875		4.7427	3.9077	3.0794	3.8339	1.7565	1.7588	4.8836	4.4623	4.1776	2.8821
H11	2.7789	2.1700	2.5539	3.0501	3.3150	4.2063	1.0901	2.8093	3.9077	4.7427		2.6875	4.1776	2.8821	4.8836	4.4623	1.7565	1.7588	3.0794	3.8339
H12	2.7789	2.1700	2.5539	3.0501	4.2063	3.3150	2.8093	1.0901	4.7427	3.9077	2.6875		4.8836	4.4623	4.1776	2.8821	3.0794	3.8339	1.7565	1.7588
H13	2.1662	3.4900	2.5112	3.7364	1.0878	2.6685	4.0251	4.7052	1.7565	3.0794	4.1776	4.8836		1.7498	2.3803	3.6524	5.0705	3.7558	5.6014	4.9381
H14	2.1877	2.8561	2.4612	3.2061	1.0855	3.4568	2.7283	4.2679	1.7588	3.8339	2.8821	4.4623	1.7498		3.6524	4.3181	3.7558	2.2070	4.9381	4.8494
H15	2.1662	3.4900	2.5112	3.7364	2.6685	1.0878	4.7052	4.0251	3.0794	1.7565	4.8836	4.1776	2.3803	3.6524		1.7498	5.6014	4.9381	5.0705	3.7558
H16	2.1877	2.8561	2.4612	3.2061	3.4568	1.0855	4.2679	2.7283	3.8339	1.7588	4.4623	2.8821	3.6524	4.3181	1.7498		4.9381	4.8494	3.7558	2.2070
H17	3.4900	2.1662	3.7364	2.5112	4.0251	4.7052	1.0878	2.6685	4.1776	4.8836	1.7565	3.0794	5.0705	3.7558	5.6014	4.9381		1.7498	2.3803	3.6524
H18	2.8561	2.1877	3.2061	2.4612	2.7283	4.2679	1.0855	3.4568	2.8821	4.4623	1.7588	3.8339	3.7558	2.2070	4.9381	4.8494	1.7498		3.6524	4.3181
H19	3.4900	2.1662	3.7364	2.5112	4.7052	4.0251	2.6685	1.0878	4.8836	4.1776	3.0794	1.7565	5.6014	4.9381	5.0705	3.7558	2.3803	3.6524		1.7498
H20	2.8561	2.1877	3.2061	2.4612	4.2679	2.7283	3.4568	1.0855	4.4623	2.8821	3.8339	1.7588	4.9381	4.8494	3.7558	2.2070	3.6524	4.3181	1.7498

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	107.272	C1	C2	C7	112.174
C1	C2	C8	112.174	C1	C5	H9	110.814
C1	C5	H13	110.646	C1	C5	H14	112.521
C1	C6	H10	110.814	C1	C6	H15	110.646
C1	C6	H16	112.521	C2	C1	H3	107.272
C2	C1	C5	112.174	C2	C1	C6	112.174
C2	C7	H11	110.814	C2	C7	H17	110.646
C2	C7	H18	112.521	C2	C8	H12	110.814
C2	C8	H19	110.646	C2	C8	H20	112.521
H3	C1	C5	107.828	H3	C1	C6	107.828
H4	C2	C7	107.828	H4	C2	C8	107.828
C5	C1	C6	109.357	C7	C2	C8	109.357
H9	C5	H13	107.518	H9	C5	H14	107.883
H10	C6	H15	107.518	H10	C6	H16	107.883
H11	C7	H17	107.518	H11	C7	H18	107.883
H12	C8	H19	107.518	H12	C8	H20	107.883
H13	C5	H14	107.248	H15	C6	H16	107.248
H17	C7	H18	107.248	H19	C8	H20	107.248

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/6-311G*

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: CID/6-311G*

States and conformations

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