CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-42.290789
Energy at 298.15K	-42.305808
Nuclear repulsion energy	149.684905

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3085	3006	0.00
2	A_g	3057	2979	0.00
3	A_g	2980	2904	0.00
4	A_g	2937	2862	0.00
5	A_g	1545	1506	0.00
6	A_g	1523	1484	0.00
7	A_g	1438	1401	0.00
8	A_g	1372	1337	0.00
9	A_g	1216	1185	0.00
10	A_g	1197	1167	0.00
11	A_g	945	921	0.00
12	A_g	747	728	0.00
13	A_g	491	479	0.00
14	A_g	375	366	0.00
15	A_g	233	227	0.00
16	A_u	3083	3004	96.18
17	A_u	3048	2970	1.12
18	A_u	2973	2897	69.14
19	A_u	1528	1489	5.46
20	A_u	1505	1467	2.69
21	A_u	1420	1384	16.02
22	A_u	1336	1302	4.35
23	A_u	1083	1055	4.85
24	A_u	976	951	0.14
25	A_u	934	910	2.59
26	A_u	297	289	0.00
27	A_u	191	187	0.05
28	A_u	58	57	0.00
29	B_g	3067	2989	0.00
30	B_g	3048	2971	0.00
31	B_g	2971	2896	0.00
32	B_g	1514	1475	0.00
33	B_g	1510	1472	0.00
34	B_g	1411	1375	0.00
35	B_g	1355	1320	0.00
36	B_g	1171	1141	0.00
37	B_g	962	938	0.00
38	B_g	927	903	0.00
39	B_g	420	410	0.00
40	B_g	191	186	0.00
41	B_u	3073	2995	130.45
42	B_u	3061	2983	246.35
43	B_u	2976	2900	101.61
44	B_u	2953	2878	41.95
45	B_u	1531	1492	25.08
46	B_u	1523	1484	17.73
47	B_u	1430	1394	20.67
48	B_u	1315	1281	5.95
49	B_u	1177	1147	10.96
50	B_u	1008	982	7.78
51	B_u	862	840	1.98
52	B_u	399	389	0.11
53	B_u	348	339	0.18
54	B_u	212	206	0.02

Unscaled Zero Point Vibrational Energy (zpe) 40993.1 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 39947.7 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/CEP-121G

A	B	C
0.13697	0.09344	0.06075

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.786	0.000
C2	0.000	-0.786	0.000
H3	-1.056	1.112	0.000
H4	1.056	-1.112	0.000
C5	0.683	1.375	1.269
C6	0.683	1.375	-1.269
C7	-0.683	-1.375	1.269
C8	-0.683	-1.375	-1.269
H9	1.719	1.014	1.357
H10	1.719	1.014	-1.357
H11	-1.719	-1.014	1.357
H12	-1.719	-1.014	-1.357
H13	0.715	2.472	1.215
H14	0.153	1.105	2.191
H15	0.715	2.472	-1.215
H16	0.153	1.105	-2.191
H17	-0.715	-2.472	1.215
H18	-0.153	-1.105	2.191
H19	-0.715	-2.472	-1.215
H20	-0.153	-1.105	-2.191

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		1.5721	1.1054	2.1723	1.5569	1.5569	2.5973	2.5973	2.2023	2.2023	2.8352	2.8352	2.1976	2.2196	2.1976	2.2196	3.5498	2.8987	3.5498	2.8987
C2	1.5721		2.1723	1.1054	2.5973	2.5973	1.5569	1.5569	2.8352	2.8352	2.2023	2.2023	3.5498	2.8987	3.5498	2.8987	2.1976	2.2196	2.1976	2.2196
H3	1.1054	2.1723		3.0676	2.1690	2.1690	2.8169	2.8169	3.0912	3.0912	2.6081	2.6081	2.5423	2.5026	2.5423	2.5026	3.7995	3.2458	3.7995	3.2458
H4	2.1723	1.1054	3.0676		2.8169	2.8169	2.1690	2.1690	2.6081	2.6081	3.0912	3.0912	3.7995	3.2458	3.7995	3.2458	2.5423	2.5026	2.5423	2.5026
C5	1.5569	2.5973	2.1690	2.8169		2.5389	3.0696	3.9835	1.1011	2.8466	3.3888	4.2865	1.0990	1.0967	2.7160	3.5112	4.0930	2.7746	4.7876	4.3387
C6	1.5569	2.5973	2.1690	2.8169	2.5389		3.9835	3.0696	2.8466	1.1011	4.2865	3.3888	2.7160	3.5112	1.0990	1.0967	4.7876	4.3387	4.0930	2.7746
C7	2.5973	1.5569	2.8169	2.1690	3.0696	3.9835		2.5389	3.3888	4.2865	1.1011	2.8466	4.0930	2.7746	4.7876	4.3387	1.0990	1.0967	2.7160	3.5112
C8	2.5973	1.5569	2.8169	2.1690	3.9835	3.0696	2.5389		4.2865	3.3888	2.8466	1.1011	4.7876	4.3387	4.0930	2.7746	2.7160	3.5112	1.0990	1.0967
H9	2.2023	2.8352	3.0912	2.6081	1.1011	2.8466	3.3888	4.2865		2.7140	3.9924	4.8275	1.7757	1.7772	3.1220	3.8797	4.2544	2.9485	4.9693	4.5373
H10	2.2023	2.8352	3.0912	2.6081	2.8466	1.1011	4.2865	3.3888	2.7140		4.8275	3.9924	3.1220	3.8797	1.7757	1.7772	4.9693	4.5373	4.2544	2.9485
H11	2.8352	2.2023	2.6081	3.0912	3.3888	4.2865	1.1011	2.8466	3.9924	4.8275		2.7140	4.2544	2.9485	4.9693	4.5373	1.7757	1.7772	3.1220	3.8797
H12	2.8352	2.2023	2.6081	3.0912	4.2865	3.3888	2.8466	1.1011	4.8275	3.9924	2.7140		4.9693	4.5373	4.2544	2.9485	3.1220	3.8797	1.7757	1.7772
H13	2.1976	3.5498	2.5423	3.7995	1.0990	2.7160	4.0930	4.7876	1.7757	3.1220	4.2544	4.9693		1.7710	2.4297	3.7127	5.1465	3.8084	5.6912	5.0151
H14	2.2196	2.8987	2.5026	3.2458	1.0967	3.5112	2.7746	4.3387	1.7772	3.8797	2.9485	4.5373	1.7710		3.7127	4.3823	3.8084	2.2319	5.0151	4.9179
H15	2.1976	3.5498	2.5423	3.7995	2.7160	1.0990	4.7876	4.0930	3.1220	1.7757	4.9693	4.2544	2.4297	3.7127		1.7710	5.6912	5.0151	5.1465	3.8084
H16	2.2196	2.8987	2.5026	3.2458	3.5112	1.0967	4.3387	2.7746	3.8797	1.7772	4.5373	2.9485	3.7127	4.3823	1.7710		5.0151	4.9179	3.8084	2.2319
H17	3.5498	2.1976	3.7995	2.5423	4.0930	4.7876	1.0990	2.7160	4.2544	4.9693	1.7757	3.1220	5.1465	3.8084	5.6912	5.0151		1.7710	2.4297	3.7127
H18	2.8987	2.2196	3.2458	2.5026	2.7746	4.3387	1.0967	3.5112	2.9485	4.5373	1.7772	3.8797	3.8084	2.2319	5.0151	4.9179	1.7710		3.7127	4.3823
H19	3.5498	2.1976	3.7995	2.5423	4.7876	4.0930	2.7160	1.0990	4.9693	4.2544	3.1220	1.7757	5.6912	5.0151	5.1465	3.8084	2.4297	3.7127		1.7710
H20	2.8987	2.2196	3.2458	2.5026	4.3387	2.7746	3.5112	1.0967	4.5373	2.9485	3.8797	1.7772	5.0151	4.9179	3.8084	2.2319	3.7127	4.3823	1.7710

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	107.160	C1	C2	C7	112.212
C1	C2	C8	112.212	C1	C5	H9	110.729
C1	C5	H13	110.485	C1	C5	H14	112.369
C1	C6	H10	110.729	C1	C6	H15	110.485
C1	C6	H16	112.369	C2	C1	H3	107.160
C2	C1	C5	112.212	C2	C1	C6	112.212
C2	C7	H11	110.729	C2	C7	H17	110.485
C2	C7	H18	112.369	C2	C8	H12	110.729
C2	C8	H19	110.485	C2	C8	H20	112.369
H3	C1	C5	107.907	H3	C1	C6	107.907
H4	C2	C7	107.907	H4	C2	C8	107.907
C5	C1	C6	109.243	C7	C2	C8	109.243
H9	C5	H13	107.625	H9	C5	H14	107.923
H10	C6	H15	107.625	H10	C6	H16	107.923
H11	C7	H17	107.625	H11	C7	H18	107.923
H12	C8	H19	107.625	H12	C8	H20	107.923
H13	C5	H14	107.526	H15	C6	H16	107.526
H17	C7	H18	107.526	H19	C8	H20	107.526

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	0.089
2	C	0.089
3	H	0.102
4	H	0.102
5	C	-0.521
6	C	-0.521
7	C	-0.521
8	C	-0.521
9	H	0.136
10	H	0.136
11	H	0.136
12	H	0.136
13	H	0.138
14	H	0.151
15	H	0.138
16	H	0.151
17	H	0.138
18	H	0.151
19	H	0.138
20	H	0.151

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	-42.402	-0.507	0.000
y	-0.507	-42.403	0.000
z	0.000	0.000	-42.898

Traceless
	x	y	z
x	0.249	-0.507	0.000
y	-0.507	0.247	0.000
z	0.000	0.000	-0.495

Polar
3z²-r²	-0.991
x²-y²	0.001
xy	-0.507
xz	0.000
yz	0.000

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

	x	y	z
x	9.967	0.698	0.000
y	0.698	11.239	0.000
z	0.000	0.000	10.951

<r²> (average value of r²) Å²

<r²>	179.589
(<r²>)^1/2	13.401

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

using model chemistry: B3LYP/CEP-121G

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/CEP-121G

States and conformations

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