CCCBDB calculation results Page

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

Energy calculated at B2PLYP/3-21G*

	hartrees
Energy at 0K	-234.177302
Energy at 298.15K	-234.189680
HF Energy	-233.992736
Nuclear repulsion energy	242.831251

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 B2PLYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3244	3244	19.32
2	A'	3165	3165	10.48
3	A'	3150	3150	37.95
4	A'	3144	3144	10.80
5	A'	3139	3139	61.42
6	A'	3075	3075	15.52
7	A'	3071	3071	11.40
8	A'	3069	3069	13.01
9	A'	1715	1715	9.11
10	A'	1596	1596	11.98
11	A'	1592	1592	5.16
12	A'	1580	1580	10.50
13	A'	1519	1519	0.21
14	A'	1484	1484	6.11
15	A'	1471	1471	9.42
16	A'	1391	1391	3.70
17	A'	1322	1322	0.65
18	A'	1231	1231	3.49
19	A'	1156	1156	15.68
20	A'	1060	1060	1.73
21	A'	972	972	0.45
22	A'	896	896	1.47
23	A'	723	723	1.07
24	A'	525	525	1.80
25	A'	451	451	0.41
26	A'	337	337	0.30
27	A'	285	285	0.29
28	A'	265	265	0.16
29	A"	3145	3145	10.53
30	A"	3135	3135	9.17
31	A"	3123	3123	20.12
32	A"	3070	3070	18.85
33	A"	1586	1586	0.52
34	A"	1576	1576	0.85
35	A"	1566	1566	9.76
36	A"	1463	1463	6.37
37	A"	1391	1391	1.84
38	A"	1149	1149	1.42
39	A"	1110	1110	3.77
40	A"	996	996	1.01
41	A"	971	971	2.72
42	A"	948	948	46.45
43	A"	756	756	0.55
44	A"	557	557	8.50
45	A"	274	274	0.08
46	A"	219	219	0.64
47	A"	167	167	0.27
48	A"	32	32	0.07

Unscaled Zero Point Vibrational Energy (zpe) 36930.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 36930.2 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 B2PLYP/3-21G*

A	B	C
0.14623	0.08274	0.08188

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

Geometric Data calculated at B2PLYP/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.761	-1.073	0.000
C2	-0.486	-0.668	0.000
C3	-0.130	0.818	0.000
C4	0.662	-1.664	0.000
C5	0.662	1.211	1.271
C6	0.662	1.211	-1.271
H7	-2.028	-2.125	0.000
H8	-2.583	-0.365	0.000
H9	-1.072	1.378	0.000
H10	0.279	-2.688	0.000
H11	1.295	-1.535	-0.884
H12	1.295	-1.535	0.884
H13	0.837	2.291	1.286
H14	0.106	0.934	2.172
H15	1.634	0.708	1.291
H16	0.837	2.291	-1.286
H17	0.106	0.934	-2.172
H18	1.634	0.708	-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		1.3383	2.4973	2.4948	3.5648	3.5648	1.0848	1.0848	2.5464	2.6025	3.2147	3.2147	4.4416	3.4978	4.0454	4.4416	3.4978	4.0454
C2	1.3383		1.5275	1.5204	2.5425	2.5425	2.1213	2.1190	2.1285	2.1604	2.1688	2.1688	3.4874	2.7629	2.8376	3.4874	2.7629	2.8376
C3	2.4973	1.5275		2.6053	1.5489	1.5489	3.5013	2.7234	1.0967	3.5295	2.8887	2.8887	2.1822	2.1877	2.1881	2.1822	2.1877	2.1881
C4	2.4948	1.5204	2.6053		3.1436	3.1436	2.7293	3.4960	3.5024	1.0930	1.0948	1.0948	4.1631	3.4319	2.8702	4.1631	3.4319	2.8702
C5	3.5648	2.5425	1.5489	3.1436		2.5429	4.4698	3.8254	2.1574	4.1187	3.5475	2.8438	1.0946	1.0937	1.0937	2.7821	3.4987	2.7856
C6	3.5648	2.5425	1.5489	3.1436	2.5429		4.4698	3.8254	2.1574	4.1187	2.8438	3.5475	2.7821	3.4987	2.7856	1.0946	1.0937	1.0937
H7	1.0848	2.1213	3.5013	2.7293	4.4698	4.4698		1.8453	3.6310	2.3750	3.4884	3.4884	5.4189	4.3161	4.8060	5.4189	4.3161	4.8060
H8	1.0848	2.1190	2.7234	3.4960	3.8254	3.8254	1.8453		2.3068	3.6866	4.1458	4.1458	4.5178	3.6930	4.5387	4.5178	3.6930	4.5387
H9	2.5464	2.1285	1.0967	3.5024	2.1574	2.1574	3.6310	2.3068		4.2852	3.8563	3.8563	2.4771	2.5107	3.0721	2.4771	2.5107	3.0721
H10	2.6025	2.1604	3.5295	1.0930	4.1187	4.1187	2.3750	3.6866	4.2852		1.7728	1.7728	5.1729	4.2270	3.8774	5.1729	4.2270	3.8774
H11	3.2147	2.1688	2.8887	1.0948	3.5475	2.8438	3.4884	4.1458	3.8563	1.7728		1.7687	4.4225	4.1045	3.1426	3.8740	3.0273	2.3045
H12	3.2147	2.1688	2.8887	1.0948	2.8438	3.5475	3.4884	4.1458	3.8563	1.7728	1.7687		3.8740	3.0273	2.3045	4.4225	4.1045	3.1426
H13	4.4416	3.4874	2.1822	4.1631	1.0946	2.7821	5.4189	4.5178	2.4771	5.1729	4.4225	3.8740		1.7776	1.7719	2.5727	3.7860	3.1273
H14	3.4978	2.7629	2.1877	3.4319	1.0937	3.4987	4.3161	3.6930	2.5107	4.2270	4.1045	3.0273	1.7776		1.7777	3.7860	4.3435	3.7909
H15	4.0454	2.8376	2.1881	2.8702	1.0937	2.7856	4.8060	4.5387	3.0721	3.8774	3.1426	2.3045	1.7719	1.7777		3.1273	3.7909	2.5811
H16	4.4416	3.4874	2.1822	4.1631	2.7821	1.0946	5.4189	4.5178	2.4771	5.1729	3.8740	4.4225	2.5727	3.7860	3.1273		1.7776	1.7719
H17	3.4978	2.7629	2.1877	3.4319	3.4987	1.0937	4.3161	3.6930	2.5107	4.2270	3.0273	4.1045	3.7860	4.3435	3.7909	1.7776		1.7777
H18	4.0454	2.8376	2.1881	2.8702	2.7856	1.0937	4.8060	4.5387	3.0721	3.8774	2.3045	3.1426	3.1273	3.7909	2.5811	1.7719	1.7777

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	121.107	C1	C2	C4	121.418
C2	C1	H7	121.847	C2	C1	H8	121.616
C2	C3	C5	111.473	C2	C3	C6	111.473
C2	C3	H9	107.272	C2	C4	H10	110.445
C2	C4	H11	111.014	C2	C4	H12	111.014
C3	C2	C4	117.475	C3	C5	H13	110.091
C3	C5	H14	110.580	C3	C5	H15	110.612
C3	C6	H16	110.091	C3	C6	H17	110.580
C3	C6	H18	110.612	C5	C3	C6	110.349
C5	C3	H9	108.051	C6	C3	H9	108.051
H7	C1	H8	116.536	H10	C4	H11	108.252
H10	C4	H12	108.252	H11	C4	H12	107.753
H13	C5	H14	108.642	H13	C5	H15	108.133
H14	C5	H15	108.716	H16	C6	H17	108.642
H16	C6	H18	108.133	H17	C6	H18	108.716

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.377
2	C	0.062
3	C	-0.311
4	C	-0.595
5	C	-0.521
6	C	-0.521
7	H	0.173
8	H	0.174
9	H	0.197
10	H	0.196
11	H	0.200
12	H	0.200
13	H	0.185
14	H	0.192
15	H	0.184
16	H	0.185
17	H	0.192
18	H	0.184

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

	x	y	z	Total
	0.398	0.148	0.000	0.424
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.736	-0.511	0.000
y	-0.511	-39.089	0.000
z	0.000	0.000	-41.826

Traceless
	x	y	z
x	0.721	-0.511	0.000
y	-0.511	1.692	0.000
z	0.000	0.000	-2.413

Polar
3z²-r²	-4.826
x²-y²	-0.647
xy	-0.511
xz	0.000
yz	0.000

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

	x	y	z
x	9.952	0.921	0.000
y	0.921	9.203	0.000
z	0.000	0.000	6.904

<r²> (average value of r²) Å²

<r²>	191.853
(<r²>)^1/2	13.851

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

using model chemistry: B2PLYP/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: B2PLYP/3-21G*

States and conformations

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