CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/TZVP

	hartrees
Energy at 0K	-235.871991
Energy at 298.15K	-235.884291
HF Energy	-235.871991
Nuclear repulsion energy	244.554238

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3237	3089	16.91
2	A'	3154	3009	10.91
3	A'	3144	2999	20.18
4	A'	3134	2990	27.26
5	A'	3127	2983	70.53
6	A'	3056	2915	37.38
7	A'	3055	2915	1.44
8	A'	3050	2910	14.97
9	A'	1729	1649	24.05
10	A'	1516	1446	10.53
11	A'	1509	1440	7.51
12	A'	1495	1427	15.43
13	A'	1454	1387	0.73
14	A'	1421	1355	5.05
15	A'	1411	1346	11.33
16	A'	1346	1284	2.96
17	A'	1316	1255	0.06
18	A'	1195	1140	2.20
19	A'	1115	1064	11.33
20	A'	1008	962	1.64
21	A'	970	926	0.85
22	A'	913	871	1.78
23	A'	741	707	1.25
24	A'	523	499	1.18
25	A'	441	421	0.85
26	A'	331	316	0.22
27	A'	274	261	0.52
28	A'	254	242	0.04
29	A"	3132	2988	16.32
30	A"	3123	2979	0.58
31	A"	3108	2965	19.64
32	A"	3051	2910	24.50
33	A"	1500	1431	0.05
34	A"	1491	1422	0.97
35	A"	1478	1410	11.41
36	A"	1398	1333	8.42
37	A"	1349	1287	1.51
38	A"	1136	1084	3.17
39	A"	1066	1017	0.24
40	A"	971	926	0.09
41	A"	936	893	23.16
42	A"	929	886	21.62
43	A"	748	714	0.99
44	A"	560	534	10.49
45	A"	256	244	0.11
46	A"	212	203	0.62
47	A"	160	153	0.17
48	A"	47	45	0.13

Unscaled Zero Point Vibrational Energy (zpe) 36284.4 cm^-1
Scaled (by 0.954) Zero Point Vibrational Energy (zpe) 34615.3 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/TZVP

A	B	C
0.14888	0.08381	0.08299

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

Geometric Data calculated at mPW1PW91/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.948	-1.809	0.000
C2	-0.063	-0.816	0.000
C3	-0.516	0.628	0.000
C4	1.412	-1.090	0.000
C5	-0.063	1.370	1.258
C6	-0.063	1.370	-1.258
H7	-0.639	-2.847	0.000
H8	-2.015	-1.616	0.000
H9	-1.610	0.612	0.000
H10	1.610	-2.161	0.000
H11	1.899	-0.657	-0.878
H12	1.899	-0.657	0.878
H13	-0.489	2.376	1.280
H14	-0.380	0.848	2.162
H15	1.023	1.476	1.291
H16	-0.489	2.376	-1.280
H17	-0.380	0.848	-2.162
H18	1.023	1.476	-1.291

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3299	2.4744	2.4673	3.5315	3.5315	1.0839	1.0840	2.5096	2.5825	3.1941	3.1941	4.3996	3.4715	4.0427	4.3996	3.4715	4.0427
C2	1.3299		1.5128	1.5005	2.5224	2.5224	2.1113	2.1096	2.1051	2.1470	2.1554	2.1554	3.4650	2.7462	2.8463	3.4650	2.7462	2.8463
C3	2.4744	1.5128		2.5818	1.5294	1.5294	3.4772	2.6989	1.0942	3.5066	2.8728	2.8728	2.1668	2.1771	2.1807	2.1668	2.1771	2.1807
C4	2.4673	1.5005	2.5818		3.1323	3.1323	2.7007	3.4673	3.4682	1.0895	1.0928	1.0928	4.1548	3.4117	2.8988	4.1548	3.4117	2.8988
C5	3.5315	2.5224	1.5294	3.1323		2.5161	4.4388	3.7833	2.1329	4.1054	3.5389	2.8474	1.0919	1.0911	1.0920	2.7633	3.4740	2.7732
C6	3.5315	2.5224	1.5294	3.1323	2.5161		4.4388	3.7833	2.1329	4.1054	2.8474	3.5389	2.7633	3.4740	2.7732	1.0919	1.0911	1.0920
H7	1.0839	2.1113	3.4772	2.7007	4.4388	4.4388		1.8465	3.5933	2.3510	3.4649	3.4649	5.3796	4.2887	4.8085	5.3796	4.2887	4.8085
H8	1.0840	2.1096	2.6989	3.4673	3.7833	3.7833	1.8465		2.2653	3.6658	4.1243	4.1243	4.4613	3.6630	4.5235	4.4613	3.6630	4.5235
H9	2.5096	2.1051	1.0942	3.4682	2.1329	2.1329	3.5933	2.2653		4.2496	3.8333	3.8333	2.4503	2.4980	3.0571	2.4503	2.4980	3.0571
H10	2.5825	2.1470	3.5066	1.0895	4.1054	4.1054	2.3510	3.6658	4.2496		1.7648	1.7648	5.1602	4.2057	3.9041	5.1602	4.2057	3.9041
H11	3.1941	2.1554	2.8728	1.0928	3.5389	2.8474	3.4649	4.1243	3.8333	1.7648		1.7552	4.4227	4.0865	3.1660	3.8814	3.0184	2.3432
H12	3.1941	2.1554	2.8728	1.0928	2.8474	3.5389	3.4649	4.1243	3.8333	1.7648	1.7552		3.8814	3.0184	2.3432	4.4227	4.0865	3.1660
H13	4.3996	3.4650	2.1668	4.1548	1.0919	2.7633	5.3796	4.4613	2.4503	5.1602	4.4227	3.8814		1.7672	1.7596	2.5609	3.7676	3.1161
H14	3.4715	2.7462	2.1771	3.4117	1.0911	3.4740	4.2887	3.6630	2.4980	4.2057	4.0865	3.0184	1.7672		1.7671	3.7676	4.3236	3.7801
H15	4.0427	2.8463	2.1807	2.8988	1.0920	2.7732	4.8085	4.5235	3.0571	3.9041	3.1660	2.3432	1.7596	1.7671		3.1161	3.7801	2.5826
H16	4.3996	3.4650	2.1668	4.1548	2.7633	1.0919	5.3796	4.4613	2.4503	5.1602	3.8814	4.4227	2.5609	3.7676	3.1161		1.7672	1.7596
H17	3.4715	2.7462	2.1771	3.4117	3.4740	1.0911	4.2887	3.6630	2.4980	4.2057	3.0184	4.0865	3.7676	4.3236	3.7801	1.7672		1.7671
H18	4.0427	2.8463	2.1807	2.8988	2.7732	1.0920	4.8085	4.5235	3.0571	3.9041	2.3432	3.1660	3.1161	3.7801	2.5826	1.7596	1.7671

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	120.881	C1	C2	C4	121.201
C2	C1	H7	121.685	C2	C1	H8	121.509
C2	C3	C5	112.020	C2	C3	C6	112.020
C2	C3	H9	106.595	C2	C4	H10	110.990
C2	C4	H11	111.468	C2	C4	H12	111.468
C3	C2	C4	117.918	C3	C5	H13	110.395
C3	C5	H14	111.263	C3	C5	H15	111.495
C3	C6	H16	110.395	C3	C6	H17	111.263
C3	C6	H18	111.495	C5	C3	C6	110.688
C5	C3	H9	107.617	C6	C3	H9	107.617
H7	C1	H8	116.806	H10	C4	H11	107.938
H10	C4	H12	107.938	H11	C4	H12	106.844
H13	C5	H14	108.093	H13	C5	H15	107.360
H14	C5	H15	108.081	H16	C6	H17	108.093
H16	C6	H18	107.360	H17	C6	H18	108.081

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.237
2	C	-0.014
3	C	-0.005
4	C	-0.423
5	C	-0.404
6	C	-0.404
7	H	0.101
8	H	0.105
9	H	0.126
10	H	0.127
11	H	0.136
12	H	0.136
13	H	0.126
14	H	0.131
15	H	0.121
16	H	0.126
17	H	0.131
18	H	0.121

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

	x	y	z	Total
	0.295	0.418	0.000	0.511
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.951	-0.838	0.000
y	-0.838	-39.728	0.000
z	0.000	0.000	-41.738

Traceless
	x	y	z
x	1.782	-0.838	0.000
y	-0.838	0.617	0.000
z	0.000	0.000	-2.398

Polar
3z²-r²	-4.797
x²-y²	0.777
xy	-0.838
xz	0.000
yz	0.000

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

	x	y	z
x	10.689	0.898	0.000
y	0.898	12.068	0.000
z	0.000	0.000	9.186

<r²> (average value of r²) Å²

<r²>	189.672
(<r²>)^1/2	13.772

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

using model chemistry: mPW1PW91/TZVP

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/TZVP

States and conformations

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