CCCBDB calculation results Page

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

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-235.788873
Energy at 298.15K	-235.800995
HF Energy	-235.788873
Nuclear repulsion energy	243.465373

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3104	25.04
2	A'	3073	3026	16.63
3	A'	3059	3012	26.80
4	A'	3050	3004	33.65
5	A'	3044	2998	83.37
6	A'	2979	2933	38.99
7	A'	2973	2927	4.65
8	A'	2969	2923	26.25
9	A'	1662	1636	24.30
10	A'	1485	1462	8.48
11	A'	1477	1455	4.40
12	A'	1463	1441	12.48
13	A'	1421	1399	0.06
14	A'	1388	1366	1.93
15	A'	1376	1355	7.57
16	A'	1314	1294	3.87
17	A'	1271	1252	0.35
18	A'	1164	1146	1.95
19	A'	1090	1074	8.59
20	A'	990	975	1.28
21	A'	940	926	1.34
22	A'	881	867	1.36
23	A'	717	706	1.14
24	A'	515	507	0.82
25	A'	435	428	0.91
26	A'	328	323	0.20
27	A'	278	273	0.57
28	A'	250	246	0.04
29	A"	3049	3002	20.62
30	A"	3039	2993	1.10
31	A"	3019	2973	24.19
32	A"	2973	2928	32.36
33	A"	1468	1446	0.00
34	A"	1461	1438	0.86
35	A"	1445	1423	7.86
36	A"	1363	1342	3.82
37	A"	1314	1294	3.28
38	A"	1094	1077	3.82
39	A"	1039	1023	0.07
40	A"	944	930	0.00
41	A"	914	900	1.17
42	A"	888	875	39.69
43	A"	724	713	0.88
44	A"	544	536	9.00
45	A"	253	249	0.18
46	A"	209	206	0.49
47	A"	149	147	0.12
48	A"	25	24	0.15

Unscaled Zero Point Vibrational Energy (zpe) 35328.5 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 34788.0 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 B97D3/aug-cc-pVTZ

A	B	C
0.14738	0.08305	0.08227

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.953	-1.818	0.000
C2	-0.063	-0.819	0.000
C3	-0.518	0.629	0.000
C4	1.419	-1.093	0.000
C5	-0.063	1.377	1.266
C6	-0.063	1.377	-1.266
H7	-0.642	-2.860	0.000
H8	-2.024	-1.625	0.000
H9	-1.616	0.617	0.000
H10	1.620	-2.167	0.000
H11	1.906	-0.656	-0.880
H12	1.906	-0.656	0.880
H13	-0.494	2.384	1.288
H14	-0.379	0.848	2.170
H15	1.026	1.483	1.295
H16	-0.494	2.384	-1.288
H17	-0.379	0.848	-2.170
H18	1.026	1.483	-1.295

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3377	2.4858	2.4805	3.5496	3.5496	1.0874	1.0874	2.5231	2.5973	3.2096	3.2096	4.4186	3.4852	4.0615	4.4186	3.4852	4.0615
C2	1.3377		1.5186	1.5069	2.5347	2.5347	2.1211	2.1192	2.1147	2.1563	2.1631	2.1631	3.4792	2.7550	2.8580	3.4792	2.7550	2.8580
C3	2.4858	1.5186		2.5916	1.5385	1.5385	3.4916	2.7106	1.0974	3.5202	2.8814	2.8814	2.1766	2.1858	2.1892	2.1766	2.1858	2.1892
C4	2.4805	1.5069	2.5916		3.1457	3.1457	2.7150	3.4830	3.4825	1.0929	1.0964	1.0964	4.1715	3.4216	2.9100	4.1715	3.4216	2.9100
C5	3.5496	2.5347	1.5385	3.1457		2.5312	4.4594	3.8016	2.1421	4.1222	3.5513	2.8563	1.0954	1.0946	1.0952	2.7787	3.4908	2.7852
C6	3.5496	2.5347	1.5385	3.1457	2.5312		4.4594	3.8016	2.1421	4.1222	2.8563	3.5513	2.7787	3.4908	2.7852	1.0954	1.0946	1.0952
H7	1.0874	2.1211	3.4916	2.7150	4.4594	4.4594		1.8529	3.6103	2.3665	3.4824	3.4824	5.4016	4.3043	4.8299	5.4016	4.3043	4.8299
H8	1.0874	2.1192	2.7106	3.4830	3.8016	3.8016	1.8529		2.2783	3.6839	4.1418	4.1418	4.4795	3.6780	4.5431	4.4795	3.6780	4.5431
H9	2.5231	2.1147	1.0974	3.4825	2.1421	2.1421	3.6103	2.2783		4.2684	3.8465	3.8465	2.4576	2.5085	3.0673	2.4576	2.5085	3.0673
H10	2.5973	2.1563	3.5202	1.0929	4.1222	4.1222	2.3665	3.6839	4.2684		1.7716	1.7716	5.1803	4.2185	3.9185	5.1803	4.2185	3.9185
H11	3.2096	2.1631	2.8814	1.0964	3.5513	2.8563	3.4824	4.1418	3.8465	1.7716		1.7592	4.4382	4.0970	3.1750	3.8942	3.0248	2.3502
H12	3.2096	2.1631	2.8814	1.0964	2.8563	3.5513	3.4824	4.1418	3.8465	1.7716	1.7592		3.8942	3.0248	2.3502	4.4382	4.0970	3.1750
H13	4.4186	3.4792	2.1766	4.1715	1.0954	2.7787	5.4016	4.4795	2.4576	5.1803	4.4382	3.8942		1.7749	1.7667	2.5765	3.7861	3.1299
H14	3.4852	2.7550	2.1858	3.4216	1.0946	3.4908	4.3043	3.6780	2.5085	4.2185	4.0970	3.0248	1.7749		1.7733	3.7861	4.3408	3.7935
H15	4.0615	2.8580	2.1892	2.9100	1.0952	2.7852	4.8299	4.5431	3.0673	3.9185	3.1750	2.3502	1.7667	1.7733		3.1299	3.7935	2.5908
H16	4.4186	3.4792	2.1766	4.1715	2.7787	1.0954	5.4016	4.4795	2.4576	5.1803	3.8942	4.4382	2.5765	3.7861	3.1299		1.7749	1.7667
H17	3.4852	2.7550	2.1858	3.4216	3.4908	1.0946	4.3043	3.6780	2.5085	4.2185	3.0248	4.0970	3.7861	4.3408	3.7935	1.7749		1.7733
H18	4.0615	2.8580	2.1892	2.9100	2.7852	1.0952	4.8299	4.5431	3.0673	3.9185	2.3502	3.1750	3.1299	3.7935	2.5908	1.7667	1.7733

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	120.855	C1	C2	C4	121.271
C2	C1	H7	121.667	C2	C1	H8	121.479
C2	C3	C5	112.014	C2	C3	C6	112.014
C2	C3	H9	106.768	C2	C4	H10	111.078
C2	C4	H11	111.410	C2	C4	H12	111.410
C3	C2	C4	117.874	C3	C5	H13	110.321
C3	C5	H14	111.099	C3	C5	H15	111.335
C3	C6	H16	110.321	C3	C6	H17	111.099
C3	C6	H18	111.335	C5	C3	C6	110.696
C5	C3	H9	107.531	C6	C3	H9	107.531
H7	C1	H8	116.854	H10	C4	H11	108.030
H10	C4	H12	108.030	H11	C4	H12	106.686
H13	C5	H14	108.288	H13	C5	H15	107.508
H14	C5	H15	108.158	H16	C6	H17	108.288
H16	C6	H18	107.508	H17	C6	H18	108.158

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.872
2	C	0.539
3	C	0.779
4	C	-0.553
5	C	-0.692
6	C	-0.692
7	H	0.219
8	H	0.116
9	H	0.030
10	H	0.078
11	H	0.127
12	H	0.127
13	H	0.056
14	H	0.152
15	H	0.189
16	H	0.056
17	H	0.152
18	H	0.189

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

	x	y	z	Total
	0.292	0.442	0.000	0.529
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.540	-0.848	0.000
y	-0.848	-40.446	0.000
z	0.000	0.000	-42.079

Traceless
	x	y	z
x	1.723	-0.848	0.000
y	-0.848	0.364	0.000
z	0.000	0.000	-2.087

Polar
3z²-r²	-4.173
x²-y²	0.906
xy	-0.848
xz	0.000
yz	0.000

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

	x	y	z
x	11.701	0.795	0.000
y	0.795	13.218	0.000
z	0.000	0.000	10.510

<r²> (average value of r²) Å²

<r²>	191.480
(<r²>)^1/2	13.838

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

using model chemistry: B97D3/aug-cc-pVTZ

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: B97D3/aug-cc-pVTZ

States and conformations

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