CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-235.775940
Energy at 298.15K	-235.788162
HF Energy	-235.775940
Nuclear repulsion energy	243.138895

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3121	17.65
2	A'	3141	3031	23.31
3	A'	3139	3029	4.95
4	A'	3129	3019	25.23
5	A'	3121	3012	62.90
6	A'	3041	2935	21.18
7	A'	3039	2933	21.39
8	A'	3036	2930	17.29
9	A'	1725	1664	18.11
10	A'	1483	1431	8.24
11	A'	1473	1421	6.60
12	A'	1459	1408	14.01
13	A'	1422	1373	0.99
14	A'	1393	1344	2.41
15	A'	1386	1337	6.75
16	A'	1326	1280	3.60
17	A'	1301	1255	0.33
18	A'	1178	1137	2.49
19	A'	1099	1060	11.88
20	A'	991	956	2.14
21	A'	964	930	0.73
22	A'	910	878	1.96
23	A'	738	712	1.34
24	A'	518	500	1.27
25	A'	434	419	0.86
26	A'	328	316	0.22
27	A'	274	265	0.57
28	A'	251	242	0.01
29	A"	3128	3018	15.81
30	A"	3117	3008	0.72
31	A"	3103	2994	18.37
32	A"	3036	2930	27.00
33	A"	1464	1412	0.07
34	A"	1456	1405	0.62
35	A"	1442	1391	9.20
36	A"	1373	1325	5.03
37	A"	1330	1283	2.56
38	A"	1130	1090	2.38
39	A"	1047	1010	0.40
40	A"	960	926	0.30
41	A"	920	888	9.94
42	A"	913	881	25.13
43	A"	737	711	0.60
44	A"	552	533	8.03
45	A"	251	242	0.06
46	A"	214	206	0.41
47	A"	162	156	0.21
48	A"	44	43	0.17

Unscaled Zero Point Vibrational Energy (zpe) 35953.9 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 34695.5 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 B3PW91/cc-pVDZ

A	B	C
0.14734	0.08290	0.08208

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.959	-1.814	0.000
C2	-0.062	-0.818	0.000
C3	-0.512	0.633	0.000
C4	1.416	-1.103	0.000
C5	-0.062	1.378	1.263
C6	-0.062	1.378	-1.263
H7	-0.650	-2.863	0.000
H8	-2.034	-1.614	0.000
H9	-1.616	0.618	0.000
H10	1.612	-2.184	0.000
H11	1.913	-0.670	-0.884
H12	1.913	-0.670	0.884
H13	-0.489	2.394	1.286
H14	-0.388	0.853	2.175
H15	1.034	1.484	1.306
H16	-0.489	2.394	-1.286
H17	-0.388	0.853	-2.175
H18	1.034	1.484	-1.306

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3397	2.4873	2.4788	3.5478	3.5478	1.0938	1.0939	2.5188	2.5976	3.2152	3.2152	4.4244	3.4880	4.0682	4.4244	3.4880	4.0682
C2	1.3397		1.5195	1.5054	2.5336	2.5336	2.1275	2.1262	2.1159	2.1611	2.1692	2.1692	3.4858	2.7619	2.8647	3.4858	2.7619	2.8647
C3	2.4873	1.5195		2.5946	1.5341	1.5341	3.4988	2.7136	1.1041	3.5288	2.8916	2.8916	2.1801	2.1894	2.1957	2.1801	2.1894	2.1957
C4	2.4788	1.5054	2.5946		3.1520	3.1520	2.7139	3.4877	3.4864	1.0992	1.1028	1.1028	4.1840	3.4364	2.9225	4.1840	3.4364	2.9225
C5	3.5478	2.5336	1.5341	3.1520		2.5268	4.4639	3.7991	2.1423	4.1340	3.5645	2.8702	1.1019	1.1012	1.1023	2.7769	3.4933	2.7957
C6	3.5478	2.5336	1.5341	3.1520	2.5268		4.4639	3.7991	2.1423	4.1340	2.8702	3.5645	2.7769	3.4933	2.7957	1.1019	1.1012	1.1023
H7	1.0938	2.1275	3.4988	2.7139	4.4639	4.4639		1.8648	3.6124	2.3616	3.4871	3.4871	5.4139	4.3134	4.8409	5.4139	4.3134	4.8409
H8	1.0939	2.1262	2.7136	3.4877	3.7991	3.7991	1.8648		2.2701	3.6908	4.1536	4.1536	4.4831	3.6773	4.5511	4.4831	3.6773	4.5511
H9	2.5188	2.1159	1.1041	3.4864	2.1423	2.1423	3.6124	2.2701		4.2750	3.8594	3.8594	2.4653	2.5087	3.0791	2.4653	2.5087	3.0791
H10	2.5976	2.1611	3.5288	1.0992	4.1340	4.1340	2.3616	3.6908	4.2750		1.7794	1.7794	5.1986	4.2374	3.9362	5.1986	4.2374	3.9362
H11	3.2152	2.1692	2.8916	1.1028	3.5645	2.8702	3.4871	4.1536	3.8594	1.7794		1.7682	4.4565	4.1194	3.1947	3.9133	3.0461	2.3637
H12	3.2152	2.1692	2.8916	1.1028	2.8702	3.5645	3.4871	4.1536	3.8594	1.7794	1.7682		3.9133	3.0461	2.3637	4.4565	4.1194	3.1947
H13	4.4244	3.4858	2.1801	4.1840	1.1019	2.7769	5.4139	4.4831	2.4653	5.1986	4.4565	3.9133		1.7818	1.7743	2.5712	3.7893	3.1408
H14	3.4880	2.7619	2.1894	3.4364	1.1012	3.4933	4.3134	3.6773	2.5087	4.2374	4.1194	3.0461	1.7818		1.7820	3.7893	4.3496	3.8128
H15	4.0682	2.8647	2.1957	2.9225	1.1023	2.7957	4.8409	4.5511	3.0791	3.9362	3.1947	2.3637	1.7743	1.7820		3.1408	3.8128	2.6123
H16	4.4244	3.4858	2.1801	4.1840	2.7769	1.1019	5.4139	4.4831	2.4653	5.1986	3.9133	4.4565	2.5712	3.7893	3.1408		1.7818	1.7743
H17	3.4880	2.7619	2.1894	3.4364	3.4933	1.1012	4.3134	3.6773	2.5087	4.2374	3.0461	4.1194	3.7893	4.3496	3.8128	1.7818		1.7820
H18	4.0682	2.8647	2.1957	2.9225	2.7957	1.1023	4.8409	4.5511	3.0791	3.9362	2.3637	3.1947	3.1408	3.8128	2.6123	1.7743	1.7820

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	120.769	C1	C2	C4	121.105
C2	C1	H7	121.589	C2	C1	H8	121.457
C2	C3	C5	112.135	C2	C3	C6	112.135
C2	C3	H9	106.429	C2	C4	H10	111.187
C2	C4	H11	111.612	C2	C4	H12	111.612
C3	C2	C4	118.126	C3	C5	H13	110.519
C3	C5	H14	111.303	C3	C5	H15	111.734
C3	C6	H16	110.519	C3	C6	H17	111.303
C3	C6	H18	111.734	C5	C3	C6	110.882
C5	C3	H9	107.467	C6	C3	H9	107.467
H7	C1	H8	116.954	H10	C4	H11	107.814
H10	C4	H12	107.814	H11	C4	H12	106.573
H13	C5	H14	107.956	H13	C5	H15	107.213
H14	C5	H15	107.938	H16	C6	H17	107.956
H16	C6	H18	107.213	H17	C6	H18	107.938

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.017
2	C	-0.200
3	C	-0.140
4	C	-0.006
5	C	-0.039
6	C	-0.039
7	H	0.024
8	H	0.024
9	H	0.010
10	H	0.039
11	H	0.053
12	H	0.053
13	H	0.037
14	H	0.043
15	H	0.038
16	H	0.037
17	H	0.043
18	H	0.038

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

	x	y	z	Total
	0.313	0.415	0.000	0.520
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.747	-0.736	0.000
y	-0.736	-39.437	0.000
z	0.000	0.000	-41.207

Traceless
	x	y	z
x	1.575	-0.736	0.000
y	-0.736	0.540	0.000
z	0.000	0.000	-2.115

Polar
3z²-r²	-4.230
x²-y²	0.690
xy	-0.736
xz	0.000
yz	0.000

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

	x	y	z
x	10.277	0.809	0.000
y	0.809	11.572	0.000
z	0.000	0.000	8.286

<r²> (average value of r²) Å²

<r²>	191.355
(<r²>)^1/2	13.833

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

using model chemistry: B3PW91/cc-pVDZ

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: B3PW91/cc-pVDZ

States and conformations

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