CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/3-21G

	hartrees
Energy at 0K	-234.180326
Energy at 298.15K	-234.192726
HF Energy	-233.992745
Nuclear repulsion energy	242.847641

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3244	3088	19.30
2	A'	3166	3014	10.45
3	A'	3150	2999	37.90
4	A'	3144	2993	10.78
5	A'	3139	2988	61.35
6	A'	3075	2928	15.55
7	A'	3071	2924	11.31
8	A'	3069	2922	13.04
9	A'	1715	1633	9.12
10	A'	1596	1519	12.00
11	A'	1592	1516	5.16
12	A'	1580	1504	10.52
13	A'	1519	1447	0.21
14	A'	1484	1413	6.13
15	A'	1472	1401	9.44
16	A'	1391	1324	3.69
17	A'	1322	1259	0.65
18	A'	1231	1172	3.49
19	A'	1157	1101	15.69
20	A'	1060	1009	1.73
21	A'	972	925	0.45
22	A'	896	853	1.47
23	A'	723	689	1.07
24	A'	525	500	1.80
25	A'	451	430	0.41
26	A'	337	320	0.30
27	A'	285	271	0.29
28	A'	265	252	0.16
29	A"	3145	2994	10.51
30	A"	3135	2985	9.15
31	A"	3123	2973	20.10
32	A"	3070	2922	18.84
33	A"	1586	1510	0.52
34	A"	1576	1500	0.85
35	A"	1566	1491	9.78
36	A"	1463	1393	6.39
37	A"	1391	1324	1.84
38	A"	1149	1094	1.42
39	A"	1111	1057	3.79
40	A"	996	948	1.02
41	A"	971	924	2.76
42	A"	948	903	46.39
43	A"	756	719	0.55
44	A"	558	531	8.50
45	A"	274	261	0.07
46	A"	219	209	0.64
47	A"	167	159	0.27
48	A"	32	31	0.07

Unscaled Zero Point Vibrational Energy (zpe) 36932.4 cm^-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 35159.7 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/3-21G

A	B	C
0.14625	0.08275	0.08189

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

Geometric Data calculated at B2PLYP=FULL/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	0.280	-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	1.290
H16	0.837	2.291	-1.286
H17	0.106	0.934	-2.172
H18	1.634	0.708	-1.290

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	2.4972	2.4946	3.5645	3.5645	1.0847	1.0848	2.5463	2.6024	3.2145	3.2145	4.4413	3.4976	4.0452	4.4413	3.4976	4.0452
C2	1.3383		1.5273	1.5202	2.5423	2.5423	2.1212	2.1189	2.1284	2.1603	2.1687	2.1687	3.4871	2.7628	2.8374	3.4871	2.7628	2.8374
C3	2.4972	1.5273		2.6051	1.5487	1.5487	3.5011	2.7233	1.0967	3.5292	2.8885	2.8885	2.1821	2.1876	2.1880	2.1821	2.1876	2.1880
C4	2.4946	1.5202	2.6051		3.1433	3.1433	2.7291	3.4958	3.5022	1.0930	1.0948	1.0948	4.1627	3.4316	2.8699	4.1627	3.4316	2.8699
C5	3.5645	2.5423	1.5487	3.1433		2.5427	4.4695	3.8252	2.1573	4.1184	3.5472	2.8435	1.0946	1.0936	1.0937	2.7820	3.4985	2.7854
C6	3.5645	2.5423	1.5487	3.1433	2.5427		4.4695	3.8252	2.1573	4.1184	2.8435	3.5472	2.7820	3.4985	2.7854	1.0946	1.0936	1.0937
H7	1.0847	2.1212	3.5011	2.7291	4.4695	4.4695		1.8452	3.6308	2.3749	3.4882	3.4882	5.4186	4.3158	4.8057	5.4186	4.3158	4.8057
H8	1.0848	2.1189	2.7233	3.4958	3.8252	3.8252	1.8452		2.3067	3.6865	4.1456	4.1456	4.5176	3.6929	4.5384	4.5176	3.6929	4.5384
H9	2.5463	2.1284	1.0967	3.5022	2.1573	2.1573	3.6308	2.3067		4.2850	3.8560	3.8560	2.4770	2.5106	3.0720	2.4770	2.5106	3.0720
H10	2.6024	2.1603	3.5292	1.0930	4.1184	4.1184	2.3749	3.6865	4.2850		1.7727	1.7727	5.1726	4.2267	3.8771	5.1726	4.2267	3.8771
H11	3.2145	2.1687	2.8885	1.0948	3.5472	2.8435	3.4882	4.1456	3.8560	1.7727		1.7686	4.4221	4.1042	3.1423	3.8737	3.0270	2.3042
H12	3.2145	2.1687	2.8885	1.0948	2.8435	3.5472	3.4882	4.1456	3.8560	1.7727	1.7686		3.8737	3.0270	2.3042	4.4221	4.1042	3.1423
H13	4.4413	3.4871	2.1821	4.1627	1.0946	2.7820	5.4186	4.5176	2.4770	5.1726	4.4221	3.8737		1.7775	1.7718	2.5725	3.7859	3.1271
H14	3.4976	2.7628	2.1876	3.4316	1.0936	3.4985	4.3158	3.6929	2.5106	4.2267	4.1042	3.0270	1.7775		1.7776	3.7859	4.3433	3.7907
H15	4.0452	2.8374	2.1880	2.8699	1.0937	2.7854	4.8057	4.5384	3.0720	3.8771	3.1423	2.3042	1.7718	1.7776		3.1271	3.7907	2.5809
H16	4.4413	3.4871	2.1821	4.1627	2.7820	1.0946	5.4186	4.5176	2.4770	5.1726	3.8737	4.4221	2.5725	3.7859	3.1271		1.7775	1.7718
H17	3.4976	2.7628	2.1876	3.4316	3.4985	1.0936	4.3158	3.6929	2.5106	4.2267	3.0270	4.1042	3.7859	4.3433	3.7907	1.7775		1.7776
H18	4.0452	2.8374	2.1880	2.8699	2.7854	1.0937	4.8057	4.5384	3.0720	3.8771	2.3042	3.1423	3.1271	3.7907	2.5809	1.7718	1.7776

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	121.108	C1	C2	C4	121.418
C2	C1	H7	121.848	C2	C1	H8	121.617
C2	C3	C5	111.472	C2	C3	C6	111.472
C2	C3	H9	107.274	C2	C4	H10	110.448
C2	C4	H11	111.015	C2	C4	H12	111.015
C3	C2	C4	117.474	C3	C5	H13	110.093
C3	C5	H14	110.582	C3	C5	H15	110.613
C3	C6	H16	110.093	C3	C6	H17	110.582
C3	C6	H18	110.613	C5	C3	C6	110.346
C5	C3	H9	108.053	C6	C3	H9	108.053
H7	C1	H8	116.535	H10	C4	H11	108.250
H10	C4	H12	108.250	H11	C4	H12	107.750
H13	C5	H14	108.641	H13	C5	H15	108.131
H14	C5	H15	108.715	H16	C6	H17	108.641
H16	C6	H18	108.131	H17	C6	H18	108.715

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/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=FULL/3-21G

States and conformations

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