CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-237.102123
Energy at 298.15K	-237.117191
Nuclear repulsion energy	261.617782

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 B3LYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3131	3008	0.00
2	A_g	3103	2981	0.00
3	A_g	3040	2921	0.00
4	A_g	2989	2871	0.00
5	A_g	1539	1478	0.00
6	A_g	1519	1459	0.00
7	A_g	1437	1381	0.00
8	A_g	1387	1333	0.00
9	A_g	1217	1169	0.00
10	A_g	1198	1151	0.00
11	A_g	948	911	0.00
12	A_g	757	728	0.00
13	A_g	497	478	0.00
14	A_g	388	373	0.00
15	A_g	243	233	0.00
16	A_u	3130	3008	64.12
17	A_u	3097	2975	0.86
18	A_u	3034	2915	41.99
19	A_u	1520	1460	3.94
20	A_u	1497	1439	0.91
21	A_u	1417	1362	5.46
22	A_u	1346	1293	5.24
23	A_u	1082	1040	2.18
24	A_u	976	938	0.32
25	A_u	933	897	2.07
26	A_u	311	298	0.01
27	A_u	200	192	0.03
28	A_u	60	58	0.00
29	B_g	3117	2995	0.00
30	B_g	3097	2975	0.00
31	B_g	3033	2914	0.00
32	B_g	1506	1447	0.00
33	B_g	1500	1442	0.00
34	B_g	1412	1356	0.00
35	B_g	1361	1308	0.00
36	B_g	1177	1131	0.00
37	B_g	963	925	0.00
38	B_g	926	890	0.00
39	B_g	426	409	0.00
40	B_g	205	197	0.00
41	B_u	3120	2998	78.80
42	B_u	3104	2983	146.40
43	B_u	3038	2919	69.38
44	B_u	3002	2884	36.63
45	B_u	1525	1465	13.07
46	B_u	1515	1456	13.49
47	B_u	1429	1373	9.50
48	B_u	1315	1263	8.25
49	B_u	1182	1135	8.48
50	B_u	1007	968	5.93
51	B_u	873	838	2.06
52	B_u	407	391	0.09
53	B_u	352	339	0.14
54	B_u	221	212	0.04

Unscaled Zero Point Vibrational Energy (zpe) 41403.2 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 39780.2 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 B3LYP/6-31G**

A	B	C
0.13989	0.09536	0.06204

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.777	0.000
C2	0.000	-0.777	0.000
H3	-1.053	1.099	0.000
H4	1.053	-1.099	0.000
C5	0.670	1.362	1.254
C6	0.670	1.362	-1.254
C7	-0.670	-1.362	1.254
C8	-0.670	-1.362	-1.254
H9	1.708	1.016	1.341
H10	1.708	1.016	-1.341
H11	-1.708	-1.016	1.341
H12	-1.708	-1.016	-1.341
H13	0.692	2.456	1.205
H14	0.149	1.087	2.175
H15	0.692	2.456	-1.205
H16	0.149	1.087	-2.175
H17	-0.692	-2.456	1.205
H18	-0.149	-1.087	2.175
H19	-0.692	-2.456	-1.205
H20	-0.149	-1.087	-2.175

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		1.5530	1.1017	2.1514	1.5381	1.5381	2.5683	2.5683	2.1848	2.1848	2.8159	2.8159	2.1800	2.2024	2.1800	2.2024	3.5186	2.8684	3.5186	2.8684
C2	1.5530		2.1514	1.1017	2.5683	2.5683	1.5381	1.5381	2.8159	2.8159	2.1848	2.1848	3.5186	2.8684	3.5186	2.8684	2.1800	2.2024	2.1800	2.2024
H3	1.1017	2.1514		3.0451	2.1479	2.1479	2.7891	2.7891	3.0709	3.0709	2.5889	2.5889	2.5180	2.4855	2.5180	2.4855	3.7714	3.2142	3.7714	3.2142
H4	2.1514	1.1017	3.0451		2.7891	2.7891	2.1479	2.1479	2.5889	2.5889	3.0709	3.0709	3.7714	3.2142	3.7714	3.2142	2.5180	2.4855	2.5180	2.4855
C5	1.5381	2.5683	2.1479	2.7891		2.5090	3.0360	3.9385	1.0973	2.8166	3.3644	4.2483	1.0952	1.0931	2.6923	3.4800	4.0540	2.7420	4.7417	4.2935
C6	1.5381	2.5683	2.1479	2.7891	2.5090		3.9385	3.0360	2.8166	1.0973	4.2483	3.3644	2.6923	3.4800	1.0952	1.0931	4.7417	4.2935	4.0540	2.7420
C7	2.5683	1.5381	2.7891	2.1479	3.0360	3.9385		2.5090	3.3644	4.2483	1.0973	2.8166	4.0540	2.7420	4.7417	4.2935	1.0952	1.0931	2.6923	3.4800
C8	2.5683	1.5381	2.7891	2.1479	3.9385	3.0360	2.5090		4.2483	3.3644	2.8166	1.0973	4.7417	4.2935	4.0540	2.7420	2.6923	3.4800	1.0952	1.0931
H9	2.1848	2.8159	3.0709	2.5889	1.0973	2.8166	3.3644	4.2483		2.6820	3.9749	4.7951	1.7672	1.7695	3.0966	3.8470	4.2231	2.9274	4.9296	4.4986
H10	2.1848	2.8159	3.0709	2.5889	2.8166	1.0973	4.2483	3.3644	2.6820		4.7951	3.9749	3.0966	3.8470	1.7672	1.7695	4.9296	4.4986	4.2231	2.9274
H11	2.8159	2.1848	2.5889	3.0709	3.3644	4.2483	1.0973	2.8166	3.9749	4.7951		2.6820	4.2231	2.9274	4.9296	4.4986	1.7672	1.7695	3.0966	3.8470
H12	2.8159	2.1848	2.5889	3.0709	4.2483	3.3644	2.8166	1.0973	4.7951	3.9749	2.6820		4.9296	4.4986	4.2231	2.9274	3.0966	3.8470	1.7672	1.7695
H13	2.1800	3.5186	2.5180	3.7714	1.0952	2.6923	4.0540	4.7417	1.7672	3.0966	4.2231	4.9296		1.7631	2.4109	3.6874	5.1032	3.7686	5.6440	4.9690
H14	2.2024	2.8684	2.4855	3.2142	1.0931	3.4800	2.7420	4.2935	1.7695	3.8470	2.9274	4.4986	1.7631		3.6874	4.3505	3.7686	2.1950	4.9690	4.8729
H15	2.1800	3.5186	2.5180	3.7714	2.6923	1.0952	4.7417	4.0540	3.0966	1.7672	4.9296	4.2231	2.4109	3.6874		1.7631	5.6440	4.9690	5.1032	3.7686
H16	2.2024	2.8684	2.4855	3.2142	3.4800	1.0931	4.2935	2.7420	3.8470	1.7695	4.4986	2.9274	3.6874	4.3505	1.7631		4.9690	4.8729	3.7686	2.1950
H17	3.5186	2.1800	3.7714	2.5180	4.0540	4.7417	1.0952	2.6923	4.2231	4.9296	1.7672	3.0966	5.1032	3.7686	5.6440	4.9690		1.7631	2.4109	3.6874
H18	2.8684	2.2024	3.2142	2.4855	2.7420	4.2935	1.0931	3.4800	2.9274	4.4986	1.7695	3.8470	3.7686	2.1950	4.9690	4.8729	1.7631		3.6874	4.3505
H19	3.5186	2.1800	3.7714	2.5180	4.7417	4.0540	2.6923	1.0952	4.9296	4.2231	3.0966	1.7672	5.6440	4.9690	5.1032	3.7686	2.4109	3.6874		1.7631
H20	2.8684	2.2024	3.2142	2.4855	4.2935	2.7420	3.4800	1.0931	4.4986	2.9274	3.8470	1.7695	4.9690	4.8729	3.7686	2.1950	3.6874	4.3505	1.7631

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	107.046	C1	C2	C7	112.372
C1	C2	C8	112.372	C1	C5	H9	110.883
C1	C5	H13	110.634	C1	C5	H14	112.558
C1	C6	H10	110.883	C1	C6	H15	110.634
C1	C6	H16	112.558	C2	C1	H3	107.046
C2	C1	C5	112.372	C2	C1	C6	112.372
C2	C7	H11	110.883	C2	C7	H17	110.634
C2	C7	H18	112.558	C2	C8	H12	110.883
C2	C8	H19	110.634	C2	C8	H20	112.558
H3	C1	C5	107.763	H3	C1	C6	107.763
H4	C2	C7	107.763	H4	C2	C8	107.763
C5	C1	C6	109.293	C7	C2	C8	109.293
H9	C5	H13	107.420	H9	C5	H14	107.775
H10	C6	H15	107.420	H10	C6	H16	107.775
H11	C7	H17	107.420	H11	C7	H18	107.775
H12	C8	H19	107.420	H12	C8	H20	107.775
H13	C5	H14	107.354	H15	C6	H16	107.354
H17	C7	H18	107.354	H19	C8	H20	107.354

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.037
2	C	-0.037
3	H	0.078
4	H	0.078
5	C	-0.315
6	C	-0.315
7	C	-0.315
8	C	-0.315
9	H	0.098
10	H	0.098
11	H	0.098
12	H	0.098
13	H	0.095
14	H	0.101
15	H	0.095
16	H	0.101
17	H	0.095
18	H	0.101
19	H	0.095
20	H	0.101

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.472	-0.370	0.000
y	-0.370	-41.520	0.000
z	0.000	0.000	-41.937

Traceless
	x	y	z
x	0.257	-0.370	0.000
y	-0.370	0.184	0.000
z	0.000	0.000	-0.441

Polar
3z²-r²	-0.882
x²-y²	0.048
xy	-0.370
xz	0.000
yz	0.000

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

	x	y	z
x	8.950	0.692	0.000
y	0.692	10.272	0.000
z	0.000	0.000	9.927

<r²> (average value of r²) Å²

<r²>	209.546
(<r²>)^1/2	14.476

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

using model chemistry: B3LYP/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: B3LYP/6-31G**

States and conformations

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