CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A^'

Energy calculated at mPW1PW91/3-21G

	hartrees
Energy at 0K	-234.517306
Energy at 298.15K	-234.529666
HF Energy	-234.517306
Nuclear repulsion energy	243.789950

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 mPW1PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3252	3105	16.60
2	A'	3170	3026	8.34
3	A'	3156	3013	24.90
4	A'	3152	3009	17.03
5	A'	3145	3002	56.57
6	A'	3079	2939	5.31
7	A'	3071	2932	25.41
8	A'	3066	2927	8.77
9	A'	1739	1660	13.78
10	A'	1577	1506	16.30
11	A'	1573	1502	7.08
12	A'	1557	1487	15.00
13	A'	1504	1436	0.41
14	A'	1466	1399	10.66
15	A'	1451	1386	14.68
16	A'	1379	1316	2.96
17	A'	1328	1268	0.73
18	A'	1222	1167	4.17
19	A'	1148	1096	20.70
20	A'	1049	1001	2.25
21	A'	981	936	0.66
22	A'	910	869	2.04
23	A'	737	704	1.42
24	A'	523	499	2.34
25	A'	448	428	0.32
26	A'	335	320	0.37
27	A'	283	270	0.27
28	A'	268	256	0.27
29	A"	3150	3007	13.62
30	A"	3140	2997	2.46
31	A"	3124	2983	18.18
32	A"	3067	2928	19.03
33	A"	1566	1495	0.82
34	A"	1555	1484	1.48
35	A"	1544	1474	13.52
36	A"	1444	1379	11.63
37	A"	1375	1313	1.47
38	A"	1147	1095	1.68
39	A"	1100	1050	5.45
40	A"	995	950	0.32
41	A"	968	924	12.71
42	A"	954	910	45.53
43	A"	753	719	0.64
44	A"	556	531	10.23
45	A"	276	264	0.07
46	A"	215	205	0.94
47	A"	166	158	0.36
48	A"	18	17	0.09

Unscaled Zero Point Vibrational Energy (zpe) 36841.1 cm^-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 35168.6 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 mPW1PW91/3-21G

A	B	C
0.14759	0.08364	0.08270

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

Geometric Data calculated at mPW1PW91/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.756	-1.070	0.000
C2	-0.485	-0.664	0.000
C3	-0.132	0.815	0.000
C4	0.660	-1.650	0.000
C5	0.660	1.202	1.264
C6	0.660	1.202	-1.264
H7	-2.020	-2.123	0.000
H8	-2.578	-0.361	0.000
H9	-1.075	1.378	0.000
H10	0.285	-2.677	0.000
H11	1.293	-1.516	-0.885
H12	1.293	-1.516	0.885
H13	0.835	2.283	1.283
H14	0.110	0.921	2.167
H15	1.634	0.701	1.276
H16	0.835	2.283	-1.283
H17	0.110	0.921	-2.167
H18	1.634	0.701	-1.276

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3339	2.4874	2.4845	3.5485	3.5485	1.0855	1.0856	2.5403	2.5980	3.2058	3.2058	4.4271	3.4839	4.0318	4.4271	3.4839	4.0318
C2	1.3339		1.5205	1.5111	2.5277	2.5277	2.1172	2.1147	2.1253	2.1555	2.1612	2.1612	3.4748	2.7498	2.8254	3.4748	2.7498	2.8254
C3	2.4874	1.5205		2.5893	1.5409	1.5409	3.4916	2.7133	1.0977	3.5172	2.8723	2.8723	2.1764	2.1830	2.1821	2.1764	2.1830	2.1821
C4	2.4845	1.5111	2.5893		3.1192	3.1192	2.7210	3.4852	3.4896	1.0935	1.0961	1.0961	4.1408	3.4072	2.8471	4.1408	3.4072	2.8471
C5	3.5485	2.5277	1.5409	3.1192		2.5272	4.4530	3.8108	2.1536	4.0968	3.5220	2.8164	1.0956	1.0946	1.0950	2.7719	3.4858	2.7657
C6	3.5485	2.5277	1.5409	3.1192	2.5272		4.4530	3.8108	2.1536	4.0968	2.8164	3.5220	2.7719	3.4858	2.7657	1.0956	1.0946	1.0950
H7	1.0855	2.1172	3.4916	2.7210	4.4530	4.4530		1.8482	3.6256	2.3706	3.4820	3.4820	5.4042	4.3003	4.7909	5.4042	4.3003	4.7909
H8	1.0856	2.1147	2.7133	3.4852	3.8108	3.8108	1.8482		2.2980	3.6829	4.1354	4.1354	4.5037	3.6824	4.5272	4.5037	3.6824	4.5272
H9	2.5403	2.1253	1.0977	3.4896	2.1536	2.1536	3.6256	2.2980		4.2770	3.8426	3.8426	2.4726	2.5115	3.0699	2.4726	2.5115	3.0699
H10	2.5980	2.1555	3.5172	1.0935	4.0968	4.0968	2.3706	3.6829	4.2770		1.7738	1.7738	5.1530	4.2040	3.8552	5.1530	4.2040	3.8552
H11	3.2058	2.1612	2.8723	1.0961	3.5220	2.8164	3.4820	4.1354	3.8426	1.7738		1.7698	4.3982	4.0811	3.1152	3.8476	2.9975	2.2776
H12	3.2058	2.1612	2.8723	1.0961	2.8164	3.5220	3.4820	4.1354	3.8426	1.7738	1.7698		3.8476	2.9975	2.2776	4.3982	4.0811	3.1152
H13	4.4271	3.4748	2.1764	4.1408	1.0956	2.7719	5.4042	4.5037	2.4726	5.1530	4.3982	3.8476		1.7788	1.7721	2.5654	3.7792	3.1125
H14	3.4839	2.7498	2.1830	3.4072	1.0946	3.4858	4.3003	3.6824	2.5115	4.2040	4.0811	2.9975	1.7788		1.7793	3.7792	4.3340	3.7719
H15	4.0318	2.8254	2.1821	2.8471	1.0950	2.7657	4.7909	4.5272	3.0699	3.8552	3.1152	2.2776	1.7721	1.7793		3.1125	3.7719	2.5523
H16	4.4271	3.4748	2.1764	4.1408	2.7719	1.0956	5.4042	4.5037	2.4726	5.1530	3.8476	4.3982	2.5654	3.7792	3.1125		1.7788	1.7721
H17	3.4839	2.7498	2.1830	3.4072	3.4858	1.0946	4.3003	3.6824	2.5115	4.2040	2.9975	4.0811	3.7792	4.3340	3.7719	1.7788		1.7793
H18	4.0318	2.8254	2.1821	2.8471	2.7657	1.0950	4.7909	4.5272	3.0699	3.8552	2.2776	3.1152	3.1125	3.7719	2.5523	1.7721	1.7793

picture of 2,3-dimethylbut-1-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.111	C1	C2	C4	121.566
C2	C1	H7	121.774	C2	C1	H8	121.522
C2	C3	C5	111.309	C2	C3	C6	111.309
C2	C3	H9	107.429	C2	C4	H10	110.682
C2	C4	H11	110.975	C2	C4	H12	110.975
C3	C2	C4	117.323	C3	C5	H13	110.133
C3	C5	H14	110.715	C3	C5	H15	110.621
C3	C6	H16	110.133	C3	C6	H17	110.715
C3	C6	H18	110.621	C5	C3	C6	110.177
C5	C3	H9	108.239	C6	C3	H9	108.239
H7	C1	H8	116.704	H10	C4	H11	108.213
H10	C4	H12	108.213	H11	C4	H12	107.662
H13	C5	H14	108.613	H13	C5	H15	107.983
H14	C5	H15	108.703	H16	C6	H17	108.613
H16	C6	H18	107.983	H17	C6	H18	108.703

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.428
2	C	0.059
3	C	-0.355
4	C	-0.670
5	C	-0.594
6	C	-0.594
7	H	0.199
8	H	0.199
9	H	0.226
10	H	0.223
11	H	0.227
12	H	0.227
13	H	0.212
14	H	0.220
15	H	0.209
16	H	0.212
17	H	0.220
18	H	0.209

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

	x	y	z	Total
	0.451	0.166	0.000	0.481
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.995	-0.560	0.000
y	-0.560	-38.223	0.000
z	0.000	0.000	-41.302

Traceless
	x	y	z
x	0.767	-0.560	0.000
y	-0.560	1.925	0.000
z	0.000	0.000	-2.693

Polar
3z²-r²	-5.385
x²-y²	-0.772
xy	-0.560
xz	0.000
yz	0.000

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

	x	y	z
x	10.098	0.953	0.000
y	0.953	9.273	0.000
z	0.000	0.000	6.968

<r²> (average value of r²) Å²

<r²>	189.827
(<r²>)^1/2	13.778

All results from a given calculation for C₆H₁₂ (2,3-dimethylbut-1-ene)

using model chemistry: mPW1PW91/3-21G

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 C6H12 (2,3-dimethylbut-1-ene)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for C₆H₁₂ (2,3-dimethylbut-1-ene)