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	-237.087417
Energy at 298.15K	-237.102463
Nuclear repulsion energy	263.070177

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	3140	3004	0.00
2	A_g	3115	2980	0.00
3	A_g	3047	2915	0.00
4	A_g	3001	2871	0.00
5	A_g	1526	1460	0.00
6	A_g	1506	1441	0.00
7	A_g	1421	1359	0.00
8	A_g	1379	1319	0.00
9	A_g	1218	1165	0.00
10	A_g	1196	1145	0.00
11	A_g	960	919	0.00
12	A_g	765	732	0.00
13	A_g	498	477	0.00
14	A_g	382	365	0.00
15	A_g	235	225	0.00
16	A_u	3139	3003	58.26
17	A_u	3110	2976	2.28
18	A_u	3042	2910	46.71
19	A_u	1505	1439	5.52
20	A_u	1484	1419	1.92
21	A_u	1402	1341	15.74
22	A_u	1339	1281	1.94
23	A_u	1099	1051	1.90
24	A_u	975	933	0.70
25	A_u	928	888	2.49
26	A_u	299	286	0.00
27	A_u	195	187	0.01
28	A_u	61	58	0.00
29	B_g	3126	2991	0.00
30	B_g	3110	2976	0.00
31	B_g	3041	2909	0.00
32	B_g	1492	1428	0.00
33	B_g	1485	1421	0.00
34	B_g	1399	1339	0.00
35	B_g	1354	1295	0.00
36	B_g	1185	1133	0.00
37	B_g	967	925	0.00
38	B_g	920	881	0.00
39	B_g	427	409	0.00
40	B_g	195	187	0.00
41	B_u	3130	2994	80.03
42	B_u	3116	2981	141.01
43	B_u	3045	2913	69.40
44	B_u	3016	2885	32.81
45	B_u	1511	1445	23.17
46	B_u	1503	1438	20.29
47	B_u	1415	1354	19.05
48	B_u	1305	1248	4.25
49	B_u	1180	1129	8.48
50	B_u	999	956	7.23
51	B_u	885	847	2.53
52	B_u	406	388	0.09
53	B_u	347	332	0.15
54	B_u	213	204	0.06

Unscaled Zero Point Vibrational Energy (zpe) 41368.6 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 39577.3 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
0.14139	0.09669	0.06288

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	-0.232	0.736	0.000
C2	0.232	-0.736	0.000
H3	-1.331	0.727	0.000
H4	1.331	-0.727	0.000
C5	0.232	1.489	1.247
C6	0.232	1.489	-1.247
C7	-0.232	-1.489	1.247
C8	-0.232	-1.489	-1.247
H9	1.323	1.467	1.331
H10	1.323	1.467	-1.331
H11	-1.323	-1.467	1.331
H12	-1.323	-1.467	-1.331
H13	-0.073	2.537	1.199
H14	-0.183	1.071	2.166
H15	-0.073	2.537	-1.199
H16	-0.183	1.071	-2.166
H17	0.073	-2.537	1.199
H18	0.183	-1.071	2.166
H19	0.073	-2.537	-1.199
H20	0.183	-1.071	-2.166

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		1.5429	1.0996	2.1406	1.5287	1.5287	2.5504	2.5504	2.1730	2.1730	2.7951	2.7951	2.1695	2.1919	2.1695	2.1919	3.4989	2.8509	3.4989	2.8509
C2	1.5429		2.1406	1.0996	2.5504	2.5504	1.5287	1.5287	2.7951	2.7951	2.1730	2.1730	3.4989	2.8509	3.4989	2.8509	2.1695	2.1919	2.1695	2.1919
H3	1.0996	2.1406		3.0334	2.1397	2.1397	2.7701	2.7701	3.0600	3.0600	2.5655	2.5655	2.5096	2.4751	2.5096	2.4751	3.7499	3.1963	3.7499	3.1963
H4	2.1406	1.0996	3.0334		2.7701	2.7701	2.1397	2.1397	2.5655	2.5655	3.0600	3.0600	3.7499	3.1963	3.7499	3.1963	2.5096	2.4751	2.5096	2.4751
C5	1.5287	2.5504	2.1397	2.7701		2.4944	3.0133	3.9118	1.0951	2.7995	3.3404	4.2185	1.0928	1.0908	2.6784	3.4632	4.0294	2.7202	4.7134	4.2665
C6	1.5287	2.5504	2.1397	2.7701	2.4944		3.9118	3.0133	2.7995	1.0951	4.2185	3.3404	2.6784	3.4632	1.0928	1.0908	4.7134	4.2665	4.0294	2.7202
C7	2.5504	1.5287	2.7701	2.1397	3.0133	3.9118		2.4944	3.3404	4.2185	1.0951	2.7995	4.0294	2.7202	4.7134	4.2665	1.0928	1.0908	2.6784	3.4632
C8	2.5504	1.5287	2.7701	2.1397	3.9118	3.0133	2.4944		4.2185	3.3404	2.7995	1.0951	4.7134	4.2665	4.0294	2.7202	2.6784	3.4632	1.0928	1.0908
H9	2.1730	2.7951	3.0600	2.5655	1.0951	2.7995	3.3404	4.2185		2.6611	3.9506	4.7633	1.7641	1.7672	3.0808	3.8274	4.1967	2.9047	4.8981	4.4680
H10	2.1730	2.7951	3.0600	2.5655	2.7995	1.0951	4.2185	3.3404	2.6611		4.7633	3.9506	3.0808	3.8274	1.7641	1.7672	4.8981	4.4680	4.1967	2.9047
H11	2.7951	2.1730	2.5655	3.0600	3.3404	4.2185	1.0951	2.7995	3.9506	4.7633		2.6611	4.1967	2.9047	4.8981	4.4680	1.7641	1.7672	3.0808	3.8274
H12	2.7951	2.1730	2.5655	3.0600	4.2185	3.3404	2.7995	1.0951	4.7633	3.9506	2.6611		4.8981	4.4680	4.1967	2.9047	3.0808	3.8274	1.7641	1.7672
H13	2.1695	3.4989	2.5096	3.7499	1.0928	2.6784	4.0294	4.7134	1.7641	3.0808	4.1967	4.8981		1.7597	2.3973	3.6714	5.0765	3.7445	5.6141	4.9401
H14	2.1919	2.8509	2.4751	3.1963	1.0908	3.4632	2.7202	4.2665	1.7672	3.8274	2.9047	4.4680	1.7597		3.6714	4.3312	3.7445	2.1735	4.9401	4.8460
H15	2.1695	3.4989	2.5096	3.7499	2.6784	1.0928	4.7134	4.0294	3.0808	1.7641	4.8981	4.1967	2.3973	3.6714		1.7597	5.6141	4.9401	5.0765	3.7445
H16	2.1919	2.8509	2.4751	3.1963	3.4632	1.0908	4.2665	2.7202	3.8274	1.7672	4.4680	2.9047	3.6714	4.3312	1.7597		4.9401	4.8460	3.7445	2.1735
H17	3.4989	2.1695	3.7499	2.5096	4.0294	4.7134	1.0928	2.6784	4.1967	4.8981	1.7641	3.0808	5.0765	3.7445	5.6141	4.9401		1.7597	2.3973	3.6714
H18	2.8509	2.1919	3.1963	2.4751	2.7202	4.2665	1.0908	3.4632	2.9047	4.4680	1.7672	3.8274	3.7445	2.1735	4.9401	4.8460	1.7597		3.6714	4.3312
H19	3.4989	2.1695	3.7499	2.5096	4.7134	4.0294	2.6784	1.0928	4.8981	4.1967	3.0808	1.7641	5.6141	4.9401	5.0765	3.7445	2.3973	3.6714		1.7597
H20	2.8509	2.1919	3.1963	2.4751	4.2665	2.7202	3.4632	1.0908	4.4680	2.9047	3.8274	1.7672	4.9401	4.8460	3.7445	2.1735	3.6714	4.3312	1.7597

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	107.005	C1	C2	C7	112.258
C1	C2	C8	112.258	C1	C5	H9	110.746
C1	C5	H13	110.605	C1	C5	H14	112.532
C1	C6	H10	110.746	C1	C6	H15	110.605
C1	C6	H16	112.532	C2	C1	H3	107.005
C2	C1	C5	112.258	C2	C1	C6	112.258
C2	C7	H11	110.746	C2	C7	H17	110.605
C2	C7	H18	112.532	C2	C8	H12	110.746
C2	C8	H19	110.605	C2	C8	H20	112.532
H3	C1	C5	107.881	H3	C1	C6	107.881
H4	C2	C7	107.881	H4	C2	C8	107.881
C5	C1	C6	109.345	C7	C2	C8	109.345
H9	C5	H13	107.475	H9	C5	H14	107.892
H10	C6	H15	107.475	H10	C6	H16	107.892
H11	C7	H17	107.475	H11	C7	H18	107.892
H12	C8	H19	107.475	H12	C8	H20	107.892
H13	C5	H14	107.387	H15	C6	H16	107.387
H17	C7	H18	107.387	H19	C8	H20	107.387

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.236
2	C	-0.236
3	H	0.128
4	H	0.128
5	C	-0.305
6	C	-0.305
7	C	-0.305
8	C	-0.305
9	H	0.116
10	H	0.116
11	H	0.116
12	H	0.116
13	H	0.119
14	H	0.124
15	H	0.119
16	H	0.124
17	H	0.119
18	H	0.124
19	H	0.119
20	H	0.124

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	-41.540	-0.402	0.000
y	-0.402	-41.953	0.000
z	0.000	0.000	-42.306

Traceless
	x	y	z
x	0.590	-0.402	0.000
y	-0.402	-0.029	0.000
z	0.000	0.000	-0.560

Polar
3z²-r²	-1.120
x²-y²	0.413
xy	-0.402
xz	0.000
yz	0.000

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

	x	y	z
x	9.287	0.231	0.000
y	0.231	11.271	0.000
z	0.000	0.000	10.746

<r²> (average value of r²) Å²

<r²>	207.435
(<r²>)^1/2	14.403

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-)