CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-237.067402
Energy at 298.15K	-237.082518
Nuclear repulsion energy	263.154120

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3143	3000	0.00
2	A_g	3117	2975	0.00
3	A_g	3052	2912	0.00
4	A_g	3006	2869	0.00
5	A_g	1549	1478	0.00
6	A_g	1524	1454	0.00
7	A_g	1437	1371	0.00
8	A_g	1392	1329	0.00
9	A_g	1225	1169	0.00
10	A_g	1204	1150	0.00
11	A_g	965	921	0.00
12	A_g	769	734	0.00
13	A_g	500	477	0.00
14	A_g	394	376	0.00
15	A_g	242	231	0.00
16	A_u	3142	2999	68.25
17	A_u	3110	2969	1.07
18	A_u	3046	2907	50.02
19	A_u	1527	1458	5.65
20	A_u	1500	1432	2.55
21	A_u	1418	1353	16.52
22	A_u	1348	1287	1.80
23	A_u	1105	1055	1.87
24	A_u	982	937	0.78
25	A_u	934	892	2.59
26	A_u	316	302	0.00
27	A_u	198	189	0.01
28	A_u	60	57	0.00
29	B_g	3128	2986	0.00
30	B_g	3110	2969	0.00
31	B_g	3045	2906	0.00
32	B_g	1510	1441	0.00
33	B_g	1506	1437	0.00
34	B_g	1414	1350	0.00
35	B_g	1363	1301	0.00
36	B_g	1192	1137	0.00
37	B_g	972	928	0.00
38	B_g	926	884	0.00
39	B_g	429	409	0.00
40	B_g	203	194	0.00
41	B_u	3132	2989	89.87
42	B_u	3118	2976	166.54
43	B_u	3049	2910	78.84
44	B_u	3021	2883	32.76
45	B_u	1532	1462	29.38
46	B_u	1521	1452	19.78
47	B_u	1430	1365	19.96
48	B_u	1316	1256	3.89
49	B_u	1188	1133	7.99
50	B_u	1009	963	7.17
51	B_u	889	849	2.49
52	B_u	407	389	0.06
53	B_u	351	335	0.14
54	B_u	222	212	0.05

Unscaled Zero Point Vibrational Energy (zpe) 41593.4 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 39696.8 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 mPW1PW91/6-311G*

A	B	C
0.14136	0.09688	0.06294

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.771	0.000
C2	0.000	-0.771	0.000
H3	-1.051	1.094	0.000
H4	1.051	-1.094	0.000
C5	0.668	1.349	1.247
C6	0.668	1.349	-1.247
C7	-0.668	-1.349	1.247
C8	-0.668	-1.349	-1.247
H9	1.699	0.992	1.339
H10	1.699	0.992	-1.339
H11	-1.699	-0.992	1.339
H12	-1.699	-0.992	-1.339
H13	0.704	2.440	1.198
H14	0.142	1.085	2.165
H15	0.704	2.440	-1.198
H16	0.142	1.085	-2.165
H17	-0.704	-2.440	1.198
H18	-0.142	-1.085	2.165
H19	-0.704	-2.440	-1.198
H20	-0.142	-1.085	-2.165

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		1.5419	1.0997	2.1409	1.5277	1.5277	2.5480	2.5480	2.1747	2.1747	2.7907	2.7907	2.1711	2.1926	2.1711	2.1926	3.4982	2.8555	3.4982	2.8555
C2	1.5419		2.1409	1.0997	2.5480	2.5480	1.5277	1.5277	2.7907	2.7907	2.1747	2.1747	3.4982	2.8555	3.4982	2.8555	2.1711	2.1926	2.1711	2.1926
H3	1.0997	2.1409		3.0346	2.1387	2.1387	2.7691	2.7691	3.0607	3.0607	2.5623	2.5623	2.5148	2.4722	2.5148	2.4722	3.7473	3.2040	3.7473	3.2040
H4	2.1409	1.0997	3.0346		2.7691	2.7691	2.1387	2.1387	2.5623	2.5623	3.0607	3.0607	3.7473	3.2040	3.7473	3.2040	2.5148	2.4722	2.5148	2.4722
C5	1.5277	2.5480	2.1387	2.7691		2.4936	3.0095	3.9084	1.0950	2.8069	3.3298	4.2151	1.0928	1.0909	2.6770	3.4625	4.0291	2.7242	4.7123	4.2686
C6	1.5277	2.5480	2.1387	2.7691	2.4936		3.9084	3.0095	2.8069	1.0950	4.2151	3.3298	2.6770	3.4625	1.0928	1.0909	4.7123	4.2686	4.0291	2.7242
C7	2.5480	1.5277	2.7691	2.1387	3.0095	3.9084		2.4936	3.3298	4.2151	1.0950	2.8069	4.0291	2.7242	4.7123	4.2686	1.0928	1.0909	2.6770	3.4625
C8	2.5480	1.5277	2.7691	2.1387	3.9084	3.0095	2.4936		4.2151	3.3298	2.8069	1.0950	4.7123	4.2686	4.0291	2.7242	2.6770	3.4625	1.0928	1.0909
H9	2.1747	2.7907	3.0607	2.5623	1.0950	2.8069	3.3298	4.2151		2.6787	3.9347	4.7600	1.7625	1.7653	3.0858	3.8363	4.1915	2.8956	4.8974	4.4705
H10	2.1747	2.7907	3.0607	2.5623	2.8069	1.0950	4.2151	3.3298	2.6787		4.7600	3.9347	3.0858	3.8363	1.7625	1.7653	4.8974	4.4705	4.1915	2.8956
H11	2.7907	2.1747	2.5623	3.0607	3.3298	4.2151	1.0950	2.8069	3.9347	4.7600		2.6787	4.1915	2.8956	4.8974	4.4705	1.7625	1.7653	3.0858	3.8363
H12	2.7907	2.1747	2.5623	3.0607	4.2151	3.3298	2.8069	1.0950	4.7600	3.9347	2.6787		4.8974	4.4705	4.1915	2.8956	3.0858	3.8363	1.7625	1.7653
H13	2.1711	3.4982	2.5148	3.7473	1.0928	2.6770	4.0291	4.7123	1.7625	3.0858	4.1915	4.8974		1.7571	2.3950	3.6688	5.0782	3.7517	5.6146	4.9444
H14	2.1926	2.8555	2.4722	3.2040	1.0909	3.4625	2.7242	4.2686	1.7653	3.8363	2.8956	4.4705	1.7571		3.6688	4.3308	3.7517	2.1886	4.9444	4.8524
H15	2.1711	3.4982	2.5148	3.7473	2.6770	1.0928	4.7123	4.0291	3.0858	1.7625	4.8974	4.1915	2.3950	3.6688		1.7571	5.6146	4.9444	5.0782	3.7517
H16	2.1926	2.8555	2.4722	3.2040	3.4625	1.0909	4.2686	2.7242	3.8363	1.7653	4.4705	2.8956	3.6688	4.3308	1.7571		4.9444	4.8524	3.7517	2.1886
H17	3.4982	2.1711	3.7473	2.5148	4.0291	4.7123	1.0928	2.6770	4.1915	4.8974	1.7625	3.0858	5.0782	3.7517	5.6146	4.9444		1.7571	2.3950	3.6688
H18	2.8555	2.1926	3.2040	2.4722	2.7242	4.2686	1.0909	3.4625	2.8956	4.4705	1.7653	3.8363	3.7517	2.1886	4.9444	4.8524	1.7571		3.6688	4.3308
H19	3.4982	2.1711	3.7473	2.5148	4.7123	4.0291	2.6770	1.0928	4.8974	4.1915	3.0858	1.7625	5.6146	4.9444	5.0782	3.7517	2.3950	3.6688		1.7571
H20	2.8555	2.1926	3.2040	2.4722	4.2686	2.7242	3.4625	1.0909	4.4705	2.8956	3.8363	1.7653	4.9444	4.8524	3.7517	2.1886	3.6688	4.3308	1.7571

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	107.091	C1	C2	C7	112.213
C1	C2	C8	112.213	C1	C5	H9	110.947
C1	C5	H13	110.795	C1	C5	H14	112.652
C1	C6	H10	110.947	C1	C6	H15	110.795
C1	C6	H16	112.652	C2	C1	H3	107.091
C2	C1	C5	112.213	C2	C1	C6	112.213
C2	C7	H11	110.947	C2	C7	H17	110.795
C2	C7	H18	112.652	C2	C8	H12	110.947
C2	C8	H19	110.795	C2	C8	H20	112.652
H3	C1	C5	107.859	H3	C1	C6	107.859
H4	C2	C7	107.859	H4	C2	C8	107.859
C5	C1	C6	109.395	C7	C2	C8	109.395
H9	C5	H13	107.332	H9	C5	H14	107.724
H10	C6	H15	107.332	H10	C6	H16	107.724
H11	C7	H17	107.332	H11	C7	H18	107.724
H12	C8	H19	107.332	H12	C8	H20	107.724
H13	C5	H14	107.153	H15	C6	H16	107.153
H17	C7	H18	107.153	H19	C8	H20	107.153

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.235
2	C	-0.235
3	H	0.207
4	H	0.207
5	C	-0.656
6	C	-0.656
7	C	-0.656
8	C	-0.656
9	H	0.216
10	H	0.216
11	H	0.216
12	H	0.216
13	H	0.222
14	H	0.231
15	H	0.222
16	H	0.231
17	H	0.222
18	H	0.231
19	H	0.222
20	H	0.231

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	-41.931	-0.522	0.000
y	-0.522	-41.811	0.000
z	0.000	0.000	-42.516

Traceless
	x	y	z
x	0.233	-0.522	0.000
y	-0.522	0.413	0.000
z	0.000	0.000	-0.645

Polar
3z²-r²	-1.291
x²-y²	-0.120
xy	-0.522
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	207.402
(<r²>)^1/2	14.401

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

using model chemistry: mPW1PW91/6-311G*

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: mPW1PW91/6-311G*

States and conformations

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