CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G*

	hartrees
Energy at 0K	-237.023603
Energy at 298.15K	-237.038698
Nuclear repulsion energy	262.781962

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 mPW1PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3166	3002	0.00
2	A_g	3140	2977	0.00
3	A_g	3070	2911	0.00
4	A_g	3023	2867	0.00
5	A_g	1560	1479	0.00
6	A_g	1537	1457	0.00
7	A_g	1452	1377	0.00
8	A_g	1405	1332	0.00
9	A_g	1233	1169	0.00
10	A_g	1213	1150	0.00
11	A_g	971	921	0.00
12	A_g	772	732	0.00
13	A_g	500	474	0.00
14	A_g	394	374	0.00
15	A_g	243	230	0.00
16	A_u	3165	3002	58.41
17	A_u	3135	2973	1.00
18	A_u	3065	2906	45.61
19	A_u	1540	1460	5.39
20	A_u	1514	1436	1.40
21	A_u	1433	1359	11.30
22	A_u	1359	1289	3.14
23	A_u	1111	1053	1.53
24	A_u	988	936	0.71
25	A_u	940	891	2.86
26	A_u	317	301	0.01
27	A_u	199	188	0.03
28	A_u	60	56	0.00
29	B_g	3153	2990	0.00
30	B_g	3135	2973	0.00
31	B_g	3064	2906	0.00
32	B_g	1524	1445	0.00
33	B_g	1518	1440	0.00
34	B_g	1429	1355	0.00
35	B_g	1374	1303	0.00
36	B_g	1198	1136	0.00
37	B_g	978	927	0.00
38	B_g	932	884	0.00
39	B_g	429	407	0.00
40	B_g	204	193	0.00
41	B_u	3156	2993	74.71
42	B_u	3141	2979	136.00
43	B_u	3068	2909	65.42
44	B_u	3037	2880	36.75
45	B_u	1543	1464	19.26
46	B_u	1534	1455	17.99
47	B_u	1445	1370	14.88
48	B_u	1324	1255	6.41
49	B_u	1195	1133	8.19
50	B_u	1014	962	7.78
51	B_u	893	847	2.73
52	B_u	407	386	0.11
53	B_u	351	333	0.14
54	B_u	221	210	0.03

Unscaled Zero Point Vibrational Energy (zpe) 41883.2 cm^-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 39717.8 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 mPW1PW91/6-31G*

A	B	C
0.14111	0.09651	0.06276

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

Geometric Data calculated at mPW1PW91/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.772	0.000
C2	0.000	-0.772	0.000
H3	-1.052	1.096	0.000
H4	1.052	-1.096	0.000
C5	0.670	1.351	1.248
C6	0.670	1.351	-1.248
C7	-0.670	-1.351	1.248
C8	-0.670	-1.351	-1.248
H9	1.704	0.996	1.336
H10	1.704	0.996	-1.336
H11	-1.704	-0.996	1.336
H12	-1.704	-0.996	-1.336
H13	0.701	2.444	1.197
H14	0.144	1.082	2.168
H15	0.701	2.444	-1.197
H16	0.144	1.082	-2.168
H17	-0.701	-2.444	1.197
H18	-0.144	-1.082	2.168
H19	-0.701	-2.444	-1.197
H20	-0.144	-1.082	-2.168

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		1.5439	1.1010	2.1437	1.5302	1.5302	2.5522	2.5522	2.1765	2.1765	2.7951	2.7951	2.1730	2.1948	2.1730	2.1948	3.5028	2.8565	3.5028	2.8565
C2	1.5439		2.1437	1.1010	2.5522	2.5522	1.5302	1.5302	2.7951	2.7951	2.1765	2.1765	3.5028	2.8565	3.5028	2.8565	2.1730	2.1948	2.1730	2.1948
H3	1.1010	2.1437		3.0384	2.1419	2.1419	2.7733	2.7733	3.0642	3.0642	2.5660	2.5660	2.5153	2.4762	2.5153	2.4762	3.7535	3.2046	3.7535	3.2046
H4	2.1437	1.1010	3.0384		2.7733	2.7733	2.1419	2.1419	2.5660	2.5660	3.0642	3.0642	3.7535	3.2046	3.7535	3.2046	2.5153	2.4762	2.5153	2.4762
C5	1.5302	2.5522	2.1419	2.7733		2.4962	3.0159	3.9149	1.0967	2.8058	3.3389	4.2211	1.0948	1.0929	2.6789	3.4666	4.0356	2.7260	4.7185	4.2724
C6	1.5302	2.5522	2.1419	2.7733	2.4962		3.9149	3.0159	2.8058	1.0967	4.2211	3.3389	2.6789	3.4666	1.0948	1.0929	4.7185	4.2724	4.0356	2.7260
C7	2.5522	1.5302	2.7733	2.1419	3.0159	3.9149		2.4962	3.3389	4.2211	1.0967	2.8058	4.0356	2.7260	4.7185	4.2724	1.0948	1.0929	2.6789	3.4666
C8	2.5522	1.5302	2.7733	2.1419	3.9149	3.0159	2.4962		4.2211	3.3389	2.8058	1.0967	4.7185	4.2724	4.0356	2.7260	2.6789	3.4666	1.0948	1.0929
H9	2.1765	2.7951	3.0642	2.5660	1.0967	2.8058	3.3389	4.2211		2.6720	3.9466	4.7661	1.7668	1.7695	3.0856	3.8362	4.1996	2.9028	4.9026	4.4734
H10	2.1765	2.7951	3.0642	2.5660	2.8058	1.0967	4.2211	3.3389	2.6720		4.7661	3.9466	3.0856	3.8362	1.7668	1.7695	4.9026	4.4734	4.1996	2.9028
H11	2.7951	2.1765	2.5660	3.0642	3.3389	4.2211	1.0967	2.8058	3.9466	4.7661		2.6720	4.1996	2.9028	4.9026	4.4734	1.7668	1.7695	3.0856	3.8362
H12	2.7951	2.1765	2.5660	3.0642	4.2211	3.3389	2.8058	1.0967	4.7661	3.9466	2.6720		4.9026	4.4734	4.1996	2.9028	3.0856	3.8362	1.7668	1.7695
H13	2.1730	3.5028	2.5153	3.7535	1.0948	2.6789	4.0356	4.7185	1.7668	3.0856	4.1996	4.9026		1.7625	2.3948	3.6729	5.0856	3.7543	5.6213	4.9475
H14	2.1948	2.8565	2.4762	3.2046	1.0929	3.4666	2.7260	4.2724	1.7695	3.8362	2.9028	4.4734	1.7625		3.6729	4.3358	3.7543	2.1841	4.9475	4.8549
H15	2.1730	3.5028	2.5153	3.7535	2.6789	1.0948	4.7185	4.0356	3.0856	1.7668	4.9026	4.1996	2.3948	3.6729		1.7625	5.6213	4.9475	5.0856	3.7543
H16	2.1948	2.8565	2.4762	3.2046	3.4666	1.0929	4.2724	2.7260	3.8362	1.7695	4.4734	2.9028	3.6729	4.3358	1.7625		4.9475	4.8549	3.7543	2.1841
H17	3.5028	2.1730	3.7535	2.5153	4.0356	4.7185	1.0948	2.6789	4.1996	4.9026	1.7668	3.0856	5.0856	3.7543	5.6213	4.9475		1.7625	2.3948	3.6729
H18	2.8565	2.1948	3.2046	2.4762	2.7260	4.2724	1.0929	3.4666	2.9028	4.4734	1.7695	3.8362	3.7543	2.1841	4.9475	4.8549	1.7625		3.6729	4.3358
H19	3.5028	2.1730	3.7535	2.5153	4.7185	4.0356	2.6789	1.0948	4.9026	4.1996	3.0856	1.7668	5.6213	4.9475	5.0856	3.7543	2.3948	3.6729		1.7625
H20	2.8565	2.1948	3.2046	2.4762	4.2724	2.7260	3.4666	1.0929	4.4734	2.9028	3.8362	1.7695	4.9475	4.8549	3.7543	2.1841	3.6729	4.3358	1.7625

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	107.103	C1	C2	C7	112.240
C1	C2	C8	112.240	C1	C5	H9	110.815
C1	C5	H13	110.656	C1	C5	H14	112.525
C1	C6	H10	110.815	C1	C6	H15	110.656
C1	C6	H16	112.525	C2	C1	H3	107.103
C2	C1	C5	112.240	C2	C1	C6	112.240
C2	C7	H11	110.815	C2	C7	H17	110.656
C2	C7	H18	112.525	C2	C8	H12	110.815
C2	C8	H19	110.656	C2	C8	H20	112.525
H3	C1	C5	107.875	H3	C1	C6	107.875
H4	C2	C7	107.875	H4	C2	C8	107.875
C5	C1	C6	109.300	C7	C2	C8	109.300
H9	C5	H13	107.455	H9	C5	H14	107.828
H10	C6	H15	107.455	H10	C6	H16	107.828
H11	C7	H17	107.455	H11	C7	H18	107.828
H12	C8	H19	107.455	H12	C8	H20	107.828
H13	C5	H14	107.349	H15	C6	H16	107.349
H17	C7	H18	107.349	H19	C8	H20	107.349

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.114
2	C	-0.114
3	H	0.150
4	H	0.150
5	C	-0.521
6	C	-0.521
7	C	-0.521
8	C	-0.521
9	H	0.164
10	H	0.164
11	H	0.164
12	H	0.164
13	H	0.167
14	H	0.172
15	H	0.167
16	H	0.172
17	H	0.167
18	H	0.172
19	H	0.167
20	H	0.172

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	-41.109	-0.401	0.000
y	-0.401	-41.107	0.000
z	0.000	0.000	-41.650

Traceless
	x	y	z
x	0.270	-0.401	0.000
y	-0.401	0.272	0.000
z	0.000	0.000	-0.542

Polar
3z²-r²	-1.084
x²-y²	-0.002
xy	-0.401
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>	207.397
(<r²>)^1/2	14.401

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

using model chemistry: mPW1PW91/6-31G*

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: mPW1PW91/6-31G*

States and conformations

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