CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/6-31G*

	hartrees
Energy at 0K	-235.542915
Energy at 298.15K	-235.555252
HF Energy	-235.275156
Nuclear repulsion energy	243.490139

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=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3263	3094	21.50
2	A'	3183	3019	11.63
3	A'	3162	2999	28.81
4	A'	3156	2993	24.12
5	A'	3150	2988	76.34
6	A'	3080	2921	27.48
7	A'	3073	2914	7.50
8	A'	3065	2907	20.44
9	A'	1734	1645	10.46
10	A'	1562	1481	7.33
11	A'	1557	1476	5.48
12	A'	1545	1465	8.79
13	A'	1494	1417	1.18
14	A'	1465	1389	2.23
15	A'	1455	1380	5.83
16	A'	1376	1305	4.59
17	A'	1336	1267	0.46
18	A'	1219	1156	2.41
19	A'	1137	1078	10.95
20	A'	1032	979	1.37
21	A'	988	937	0.48
22	A'	918	871	1.34
23	A'	743	705	1.03
24	A'	528	501	1.11
25	A'	447	424	0.92
26	A'	335	318	0.21
27	A'	282	267	0.39
28	A'	264	251	0.12
29	A"	3155	2992	17.10
30	A"	3146	2984	3.57
31	A"	3130	2969	26.08
32	A"	3074	2916	23.19
33	A"	1549	1469	0.14
34	A"	1540	1460	0.76
35	A"	1527	1449	7.79
36	A"	1441	1367	3.72
37	A"	1379	1308	2.50
38	A"	1151	1092	1.91
39	A"	1092	1036	0.62
40	A"	987	936	0.05
41	A"	951	902	1.80
42	A"	923	876	39.28
43	A"	753	714	0.45
44	A"	557	528	6.06
45	A"	267	253	0.01
46	A"	217	206	0.30
47	A"	171	162	0.16
48	A"	41	39	0.11

Unscaled Zero Point Vibrational Energy (zpe) 36799.3 cm^-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 34900.4 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=FULL/6-31G*

A	B	C
0.14755	0.08303	0.08216

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

Geometric Data calculated at B2PLYP=FULL/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.954	-1.817	0.000
C2	-0.063	-0.818	0.000
C3	-0.518	0.631	0.000
C4	1.419	-1.097	0.000
C5	-0.063	1.378	1.263
C6	-0.063	1.378	-1.263
H7	-0.647	-2.858	0.000
H8	-2.023	-1.627	0.000
H9	-1.615	0.621	0.000
H10	1.613	-2.172	0.000
H11	1.911	-0.668	-0.879
H12	1.911	-0.668	0.879
H13	-0.485	2.388	1.283
H14	-0.388	0.856	2.168
H15	1.026	1.476	1.300
H16	-0.485	2.388	-1.283
H17	-0.388	0.856	-2.168
H18	1.026	1.476	-1.300

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3385	2.4864	2.4803	3.5488	3.5488	1.0857	1.0857	2.5256	2.5921	3.2097	3.2097	4.4206	3.4875	4.0558	4.4206	3.4875	4.0558
C2	1.3385		1.5186	1.5089	2.5330	2.5330	2.1219	2.1207	2.1160	2.1555	2.1664	2.1664	3.4781	2.7578	2.8523	3.4781	2.7578	2.8523
C3	2.4864	1.5186		2.5965	1.5363	1.5363	3.4914	2.7141	1.0968	3.5218	2.8916	2.8916	2.1753	2.1833	2.1879	2.1753	2.1833	2.1879
C4	2.4803	1.5089	2.5965		3.1497	3.1497	2.7143	3.4833	3.4872	1.0924	1.0951	1.0951	4.1733	3.4324	2.9095	4.1733	3.4324	2.9095
C5	3.5488	2.5330	1.5363	3.1497		2.5265	4.4584	3.8037	2.1392	4.1244	3.5600	2.8688	1.0944	1.0937	1.0942	2.7711	3.4857	2.7866
C6	3.5488	2.5330	1.5363	3.1497	2.5265		4.4584	3.8037	2.1392	4.1244	2.8688	3.5600	2.7711	3.4857	2.7866	1.0944	1.0937	1.0942
H7	1.0857	2.1219	3.4914	2.7143	4.4584	4.4584		1.8465	3.6112	2.3615	3.4800	3.4800	5.4025	4.3079	4.8235	5.4025	4.3079	4.8235
H8	1.0857	2.1207	2.7141	3.4833	3.8037	3.8037	1.8465		2.2852	3.6772	4.1440	4.1440	4.4870	3.6797	4.5405	4.4870	3.6797	4.5405
H9	2.5256	2.1160	1.0968	3.4872	2.1392	2.1392	3.6112	2.2852		4.2691	3.8557	3.8557	2.4584	2.5020	3.0650	2.4584	2.5020	3.0650
H10	2.5921	2.1555	3.5218	1.0924	4.1244	4.1244	2.3615	3.6772	4.2691		1.7679	1.7679	5.1809	4.2279	3.9170	5.1809	4.2279	3.9170
H11	3.2097	2.1664	2.8916	1.0951	3.5600	2.8688	3.4800	4.1440	3.8557	1.7679		1.7586	4.4441	4.1100	3.1823	3.9036	3.0442	2.3569
H12	3.2097	2.1664	2.8916	1.0951	2.8688	3.5600	3.4800	4.1440	3.8557	1.7679	1.7586		3.9036	3.0442	2.3569	4.4441	4.1100	3.1823
H13	4.4206	3.4781	2.1753	4.1733	1.0944	2.7711	5.4025	4.4870	2.4584	5.1809	4.4441	3.9036		1.7718	1.7646	2.5654	3.7765	3.1278
H14	3.4875	2.7578	2.1833	3.4324	1.0937	3.4857	4.3079	3.6797	2.5020	4.2279	4.1100	3.0442	1.7718		1.7710	3.7765	4.3357	3.7958
H15	4.0558	2.8523	2.1879	2.9095	1.0942	2.7866	4.8235	4.5405	3.0650	3.9170	3.1823	2.3569	1.7646	1.7710		3.1278	3.7958	2.5997
H16	4.4206	3.4781	2.1753	4.1733	2.7711	1.0944	5.4025	4.4870	2.4584	5.1809	3.9036	4.4441	2.5654	3.7765	3.1278		1.7718	1.7646
H17	3.4875	2.7578	2.1833	3.4324	3.4857	1.0937	4.3079	3.6797	2.5020	4.2279	3.0442	4.1100	3.7765	4.3357	3.7958	1.7718		1.7710
H18	4.0558	2.8523	2.1879	2.9095	2.7866	1.0942	4.8235	4.5405	3.0650	3.9170	2.3569	3.1823	3.1278	3.7958	2.5997	1.7646	1.7710

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	120.842	C1	C2	C4	121.048
C2	C1	H7	121.807	C2	C1	H8	121.687
C2	C3	C5	112.025	C2	C3	C6	112.025
C2	C3	H9	106.899	C2	C4	H10	110.904
C2	C4	H11	111.617	C2	C4	H12	111.617
C3	C2	C4	118.110	C3	C5	H13	110.431
C3	C5	H14	111.118	C3	C5	H15	111.449
C3	C6	H16	110.431	C3	C6	H17	111.118
C3	C6	H18	111.449	C5	C3	C6	110.627
C5	C3	H9	107.490	C6	C3	H9	107.490
H7	C1	H8	116.505	H10	C4	H11	107.836
H10	C4	H12	107.836	H11	C4	H12	106.823
H13	C5	H14	108.144	H13	C5	H15	107.466
H14	C5	H15	108.089	H16	C6	H17	108.144
H16	C6	H18	107.466	H17	C6	H18	108.089

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B2PLYP=FULL/6-31G*

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=FULL/6-31G*

States and conformations

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