CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-236.750517
Energy at 298.15K	-236.765670
HF Energy	-236.488401
Nuclear repulsion energy	262.311837

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3169	3008	0.00
2	A_g	3141	2982	0.00
3	A_g	3076	2919	0.00
4	A_g	3025	2872	0.00
5	A_g	1576	1496	0.00
6	A_g	1554	1475	0.00
7	A_g	1469	1395	0.00
8	A_g	1415	1343	0.00
9	A_g	1243	1180	0.00
10	A_g	1223	1161	0.00
11	A_g	973	924	0.00
12	A_g	773	734	0.00
13	A_g	507	481	0.00
14	A_g	397	377	0.00
15	A_g	242	230	0.00
16	A_u	3169	3008	60.46
17	A_u	3135	2976	0.72
18	A_u	3070	2914	39.36
19	A_u	1557	1478	4.47
20	A_u	1534	1456	0.97
21	A_u	1450	1376	6.82
22	A_u	1375	1305	4.39
23	A_u	1109	1052	1.71
24	A_u	996	945	0.41
25	A_u	951	902	2.03
26	A_u	315	299	0.00
27	A_u	201	191	0.02
28	A_u	62	59	0.00
29	B_g	3154	2994	0.00
30	B_g	3136	2976	0.00
31	B_g	3069	2913	0.00
32	B_g	1542	1464	0.00
33	B_g	1537	1459	0.00
34	B_g	1445	1371	0.00
35	B_g	1390	1320	0.00
36	B_g	1202	1141	0.00
37	B_g	984	934	0.00
38	B_g	945	897	0.00
39	B_g	433	411	0.00
40	B_g	205	195	0.00
41	B_u	3157	2997	79.06
42	B_u	3143	2983	141.83
43	B_u	3073	2917	61.24
44	B_u	3039	2884	39.00
45	B_u	1560	1480	17.56
46	B_u	1553	1474	12.12
47	B_u	1463	1388	10.66
48	B_u	1339	1271	7.22
49	B_u	1206	1145	7.49
50	B_u	1023	971	5.41
51	B_u	891	846	1.98
52	B_u	417	395	0.06
53	B_u	356	338	0.11
54	B_u	223	212	0.03

Unscaled Zero Point Vibrational Energy (zpe) 42094.6 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 39956.2 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 B2PLYP/6-31G*

A	B	C
0.14054	0.09606	0.06247

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.233	0.738	0.000
C2	0.233	-0.738	0.000
H3	-1.333	0.731	0.000
H4	1.333	-0.731	0.000
C5	0.233	1.494	1.251
C6	0.233	1.494	-1.251
C7	-0.233	-1.494	1.251
C8	-0.233	-1.494	-1.251
H9	1.325	1.466	1.337
H10	1.325	1.466	-1.337
H11	-1.325	-1.466	1.337
H12	-1.325	-1.466	-1.337
H13	-0.067	2.545	1.199
H14	-0.187	1.079	2.170
H15	-0.067	2.545	-1.199
H16	-0.187	1.079	-2.170
H17	0.067	-2.545	1.199
H18	0.187	-1.079	2.170
H19	0.067	-2.545	-1.199
H20	0.187	-1.079	-2.170

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		1.5471	1.1004	2.1468	1.5347	1.5347	2.5587	2.5587	2.1785	2.1785	2.7994	2.7994	2.1754	2.1974	2.1754	2.1974	3.5079	2.8613	3.5079	2.8613
C2	1.5471		2.1468	1.1004	2.5587	2.5587	1.5347	1.5347	2.7994	2.7994	2.1785	2.1785	3.5079	2.8613	3.5079	2.8613	2.1754	2.1974	2.1754	2.1974
H3	1.1004	2.1468		3.0406	2.1452	2.1452	2.7796	2.7796	3.0654	3.0654	2.5713	2.5713	2.5168	2.4789	2.5168	2.4789	3.7589	3.2087	3.7589	3.2087
H4	2.1468	1.1004	3.0406		2.7796	2.7796	2.1452	2.1452	2.5713	2.5713	3.0654	3.0654	3.7589	3.2087	3.7589	3.2087	2.5168	2.4789	2.5168	2.4789
C5	1.5347	2.5587	2.1452	2.7796		2.5029	3.0243	3.9257	1.0962	2.8097	3.3462	4.2296	1.0943	1.0921	2.6831	3.4722	4.0431	2.7327	4.7274	4.2815
C6	1.5347	2.5587	2.1452	2.7796	2.5029		3.9257	3.0243	2.8097	1.0962	4.2296	3.3462	2.6831	3.4722	1.0943	1.0921	4.7274	4.2815	4.0431	2.7327
C7	2.5587	1.5347	2.7796	2.1452	3.0243	3.9257		2.5029	3.3462	4.2296	1.0962	2.8097	4.0431	2.7327	4.7274	4.2815	1.0943	1.0921	2.6831	3.4722
C8	2.5587	1.5347	2.7796	2.1452	3.9257	3.0243	2.5029		4.2296	3.3462	2.8097	1.0962	4.7274	4.2815	4.0431	2.7327	2.6831	3.4722	1.0943	1.0921
H9	2.1785	2.7994	3.0654	2.5713	1.0962	2.8097	3.3462	4.2296		2.6740	3.9524	4.7719	1.7672	1.7695	3.0879	3.8389	4.2061	2.9098	4.9095	4.4803
H10	2.1785	2.7994	3.0654	2.5713	2.8097	1.0962	4.2296	3.3462	2.6740		4.7719	3.9524	3.0879	3.8389	1.7672	1.7695	4.9095	4.4803	4.2061	2.9098
H11	2.7994	2.1785	2.5713	3.0654	3.3462	4.2296	1.0962	2.8097	3.9524	4.7719		2.6740	4.2061	2.9098	4.9095	4.4803	1.7672	1.7695	3.0879	3.8389
H12	2.7994	2.1785	2.5713	3.0654	4.2296	3.3462	2.8097	1.0962	4.7719	3.9524	2.6740		4.9095	4.4803	4.2061	2.9098	3.0879	3.8389	1.7672	1.7695
H13	2.1754	3.5079	2.5168	3.7589	1.0943	2.6831	4.0431	4.7274	1.7672	3.0879	4.2061	4.9095		1.7627	2.3979	3.6763	5.0922	3.7608	5.6286	4.9550
H14	2.1974	2.8613	2.4789	3.2087	1.0921	3.4722	2.7327	4.2815	1.7695	3.8389	2.9098	4.4803	1.7627		3.6763	4.3404	3.7608	2.1904	4.9550	4.8618
H15	2.1754	3.5079	2.5168	3.7589	2.6831	1.0943	4.7274	4.0431	3.0879	1.7672	4.9095	4.2061	2.3979	3.6763		1.7627	5.6286	4.9550	5.0922	3.7608
H16	2.1974	2.8613	2.4789	3.2087	3.4722	1.0921	4.2815	2.7327	3.8389	1.7695	4.4803	2.9098	3.6763	4.3404	1.7627		4.9550	4.8618	3.7608	2.1904
H17	3.5079	2.1754	3.7589	2.5168	4.0431	4.7274	1.0943	2.6831	4.2061	4.9095	1.7672	3.0879	5.0922	3.7608	5.6286	4.9550		1.7627	2.3979	3.6763
H18	2.8613	2.1974	3.2087	2.4789	2.7327	4.2815	1.0921	3.4722	2.9098	4.4803	1.7695	3.8389	3.7608	2.1904	4.9550	4.8618	1.7627		3.6763	4.3404
H19	3.5079	2.1754	3.7589	2.5168	4.7274	4.0431	2.6831	1.0943	4.9095	4.2061	3.0879	1.7672	5.6286	4.9550	5.0922	3.7608	2.3979	3.6763		1.7627
H20	2.8613	2.1974	3.2087	2.4789	4.2815	2.7327	3.4722	1.0921	4.4803	2.9098	3.8389	1.7695	4.9550	4.8618	3.7608	2.1904	3.6763	4.3404	1.7627

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	107.148	C1	C2	C7	112.251
C1	C2	C8	112.251	C1	C5	H9	110.694
C1	C5	H13	110.557	C1	C5	H14	112.460
C1	C6	H10	110.694	C1	C6	H15	110.557
C1	C6	H16	112.460	C2	C1	H3	107.148
C2	C1	C5	112.251	C2	C1	C6	112.251
C2	C7	H11	110.694	C2	C7	H17	110.557
C2	C7	H18	112.460	C2	C8	H12	110.694
C2	C8	H19	110.557	C2	C8	H20	112.460
H3	C1	C5	107.860	H3	C1	C6	107.860
H4	C2	C7	107.860	H4	C2	C8	107.860
C5	C1	C6	109.263	C7	C2	C8	109.263
H9	C5	H13	107.557	H9	C5	H14	107.924
H10	C6	H15	107.557	H10	C6	H16	107.924
H11	C7	H17	107.557	H11	C7	H18	107.924
H12	C8	H19	107.557	H12	C8	H20	107.924
H13	C5	H14	107.455	H15	C6	H16	107.455
H17	C7	H18	107.455	H19	C8	H20	107.455

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.092
2	C	-0.092
3	H	0.130
4	H	0.130
5	C	-0.466
6	C	-0.466
7	C	-0.466
8	C	-0.466
9	H	0.145
10	H	0.145
11	H	0.145
12	H	0.145
13	H	0.148
14	H	0.154
15	H	0.148
16	H	0.154
17	H	0.148
18	H	0.154
19	H	0.148
20	H	0.154

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.472	0.169	0.000
y	0.169	10.181	0.000
z	0.000	0.000	9.584

<r²> (average value of r²) Å²

<r²>	208.549
(<r²>)^1/2	14.441

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

using model chemistry: B2PLYP/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: B2PLYP/6-31G*

States and conformations

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