CCCBDB calculation results Page

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

Energy calculated at CID/3-21G

	hartrees
Energy at 0K	-233.393911
Energy at 298.15K	-233.406454
HF Energy	-232.883968
Nuclear repulsion energy	243.085432

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 CID/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3295	3070	19.63
2	A'	3222	3001	10.26
3	A'	3205	2986	40.92
4	A'	3197	2979	12.66
5	A'	3193	2975	60.25
6	A'	3135	2921	8.61
7	A'	3129	2915	19.69
8	A'	3127	2913	8.96
9	A'	1790	1668	8.12
10	A'	1632	1520	6.12
11	A'	1630	1519	10.83
12	A'	1620	1509	9.23
13	A'	1564	1457	0.45
14	A'	1529	1425	6.65
15	A'	1519	1415	9.31
16	A'	1431	1333	2.95
17	A'	1364	1271	0.60
18	A'	1268	1181	3.25
19	A'	1189	1108	13.58
20	A'	1090	1016	1.45
21	A'	999	930	0.28
22	A'	916	854	1.21
23	A'	738	688	0.95
24	A'	539	503	1.70
25	A'	468	436	0.38
26	A'	346	322	0.28
27	A'	296	275	0.23
28	A'	266	248	0.15
29	A"	3199	2981	4.39
30	A"	3190	2972	21.71
31	A"	3183	2965	14.20
32	A"	3125	2911	19.38
33	A"	1625	1514	0.53
34	A"	1613	1502	0.98
35	A"	1605	1496	9.41
36	A"	1507	1404	6.99
37	A"	1431	1333	1.11
38	A"	1186	1105	1.36
39	A"	1144	1066	3.58
40	A"	1020	950	2.80
41	A"	1004	936	45.16
42	A"	995	927	2.18
43	A"	779	726	0.71
44	A"	580	541	9.06
45	A"	283	263	0.12
46	A"	225	210	0.58
47	A"	164	152	0.21
48	A"	25	23	0.07

Unscaled Zero Point Vibrational Energy (zpe) 37788.7 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 35203.9 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 CID/3-21G

A	B	C
0.14638	0.08283	0.08204

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

Geometric Data calculated at CID/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.756	-1.070	0.000
C2	-0.488	-0.668	0.000
C3	-0.128	0.817	0.000
C4	0.662	-1.666	0.000
C5	0.662	1.211	1.272
C6	0.662	1.211	-1.272
H7	-2.026	-2.118	0.000
H8	-2.579	-0.366	0.000
H9	-1.068	1.376	0.000
H10	0.276	-2.687	0.000
H11	1.291	-1.539	-0.883
H12	1.291	-1.539	0.883
H13	0.824	2.290	1.293
H14	0.110	0.923	2.169
H15	1.636	0.720	1.288
H16	0.824	2.290	-1.293
H17	0.110	0.923	-2.169
H18	1.636	0.720	-1.288

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3306	2.4919	2.4903	3.5586	3.5586	1.0824	1.0825	2.5411	2.5973	3.2069	3.2069	4.4292	3.4866	4.0457	4.4292	3.4866	4.0457
C2	1.3306		1.5275	1.5227	2.5430	2.5430	2.1140	2.1125	2.1248	2.1589	2.1685	2.1685	3.4845	2.7550	2.8449	3.4845	2.7550	2.8449
C3	2.4919	1.5275		2.6059	1.5482	1.5482	3.4949	2.7208	1.0937	3.5270	2.8885	2.8885	2.1794	2.1843	2.1863	2.1794	2.1843	2.1863
C4	2.4903	1.5227	2.6059		3.1456	3.1456	2.7250	3.4915	3.5000	1.0907	1.0919	1.0919	4.1659	3.4222	2.8813	4.1659	3.4222	2.8813
C5	3.5586	2.5430	1.5482	3.1456		2.5442	4.4631	3.8212	2.1534	4.1178	3.5497	2.8472	1.0921	1.0913	1.0911	2.7881	3.4965	2.7824
C6	3.5586	2.5430	1.5482	3.1456	2.5442		4.4631	3.8212	2.1534	4.1178	2.8472	3.5497	2.7881	3.4965	2.7824	1.0921	1.0913	1.0911
H7	1.0824	2.1140	3.4949	2.7250	4.4631	4.4631		1.8375	3.6233	2.3712	3.4806	3.4806	5.4060	4.3025	4.8083	5.4060	4.3025	4.8083
H8	1.0825	2.1125	2.7208	3.4915	3.8212	3.8212	1.8375		2.3058	3.6794	4.1386	4.1386	4.5058	3.6867	4.5386	4.5058	3.6867	4.5386
H9	2.5411	2.1248	1.0937	3.5000	2.1534	2.1534	3.6233	2.3058		4.2799	3.8527	3.8527	2.4670	2.5093	3.0661	2.4670	2.5093	3.0661
H10	2.5973	2.1589	3.5270	1.0907	4.1178	4.1178	2.3712	3.6794	4.2799		1.7683	1.7683	5.1715	4.2143	3.8875	5.1715	4.2143	3.8875
H11	3.2069	2.1685	2.8885	1.0919	3.5497	2.8472	3.4806	4.1386	3.8527	1.7683		1.7664	4.4293	4.0949	3.1517	3.8794	3.0178	2.3206
H12	3.2069	2.1685	2.8885	1.0919	2.8472	3.5497	3.4806	4.1386	3.8527	1.7683	1.7664		3.8794	3.0178	2.3206	4.4293	4.0949	3.1517
H13	4.4292	3.4845	2.1794	4.1659	1.0921	2.7881	5.4060	4.5058	2.4670	5.1715	4.4293	3.8794		1.7735	1.7682	2.5867	3.7901	3.1285
H14	3.4866	2.7550	2.1843	3.4222	1.0913	3.4965	4.3025	3.6867	2.5093	4.2143	4.0949	3.0178	1.7735		1.7738	3.7901	4.3373	3.7836
H15	4.0457	2.8449	2.1863	2.8813	1.0911	2.7824	4.8083	4.5386	3.0661	3.8875	3.1517	2.3206	1.7682	1.7738		3.1285	3.7836	2.5751
H16	4.4292	3.4845	2.1794	4.1659	2.7881	1.0921	5.4060	4.5058	2.4670	5.1715	3.8794	4.4293	2.5867	3.7901	3.1285		1.7735	1.7682
H17	3.4866	2.7550	2.1843	3.4222	3.4965	1.0913	4.3025	3.6867	2.5093	4.2143	3.0178	4.0949	3.7901	4.3373	3.7836	1.7735		1.7738
H18	4.0457	2.8449	2.1863	2.8813	2.7824	1.0911	4.8083	4.5386	3.0661	3.8875	2.3206	3.1517	3.1285	3.7836	2.5751	1.7682	1.7738

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	121.200	C1	C2	C4	121.423
C2	C1	H7	122.002	C2	C1	H8	121.848
C2	C3	C5	111.541	C2	C3	C6	111.541
C2	C3	H9	107.151	C2	C4	H10	110.304
C2	C4	H11	111.001	C2	C4	H12	111.001
C3	C2	C4	117.377	C3	C5	H13	110.062
C3	C5	H14	110.499	C3	C5	H15	110.667
C3	C6	H16	110.062	C3	C6	H17	110.499
C3	C6	H18	110.667	C5	C3	C6	110.501
C5	C3	H9	107.958	C6	C3	H9	107.958
H7	C1	H8	116.150	H10	C4	H11	108.228
H10	C4	H12	108.228	H11	C4	H12	107.973
H13	C5	H14	108.639	H13	C5	H15	108.172
H14	C5	H15	108.739	H16	C6	H17	108.639
H16	C6	H18	108.172	H17	C6	H18	108.739

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CID/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: CID/3-21G

States and conformations

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