CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/6-31G(2df,p)

	hartrees
Energy at 0K	-235.632715
Energy at 298.15K	-235.645055
HF Energy	-235.299251
Nuclear repulsion energy	244.078071

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3256	3256	16.23
2	A'	3172	3172	8.71
3	A'	3156	3156	22.43
4	A'	3149	3149	23.93
5	A'	3143	3143	62.02
6	A'	3069	3069	23.48
7	A'	3064	3064	5.10
8	A'	3060	3060	19.93
9	A'	1720	1720	12.15
10	A'	1534	1534	5.71
11	A'	1528	1528	5.52
12	A'	1514	1514	9.53
13	A'	1471	1471	1.05
14	A'	1433	1433	1.94
15	A'	1423	1423	5.99
16	A'	1355	1355	4.03
17	A'	1321	1321	0.33
18	A'	1204	1204	2.19
19	A'	1123	1123	10.29
20	A'	1017	1017	1.43
21	A'	981	981	0.80
22	A'	913	913	1.34
23	A'	741	741	1.10
24	A'	522	522	1.02
25	A'	442	442	1.02
26	A'	331	331	0.23
27	A'	281	281	0.38
28	A'	262	262	0.14
29	A"	3147	3147	13.11
30	A"	3139	3139	3.05
31	A"	3124	3124	20.43
32	A"	3064	3064	21.50
33	A"	1520	1520	0.23
34	A"	1510	1510	0.72
35	A"	1498	1498	6.56
36	A"	1410	1410	3.52
37	A"	1359	1359	2.88
38	A"	1140	1140	2.03
39	A"	1076	1076	0.37
40	A"	977	977	0.07
41	A"	939	939	11.90
42	A"	932	932	22.40
43	A"	754	754	0.47
44	A"	556	556	5.57
45	A"	267	267	0.01
46	A"	215	215	0.25
47	A"	172	172	0.11
48	A"	42	42	0.11

Unscaled Zero Point Vibrational Energy (zpe) 36511.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 36511.5 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 B2PLYP=FULL/6-31G(2df,p)

A	B	C
0.14813	0.08351	0.08268

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

Geometric Data calculated at B2PLYP=FULL/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.947	-1.816	0.000
C2	-0.064	-0.816	0.000
C3	-0.521	0.628	0.000
C4	1.417	-1.087	0.000
C5	-0.064	1.373	1.261
C6	-0.064	1.373	-1.261
H7	-0.634	-2.853	0.000
H8	-2.015	-1.630	0.000
H9	-1.616	0.615	0.000
H10	1.618	-2.158	0.000
H11	1.905	-0.654	-0.877
H12	1.905	-0.654	0.877
H13	-0.485	2.380	1.283
H14	-0.385	0.851	2.165
H15	1.023	1.471	1.294
H16	-0.485	2.380	-1.283
H17	-0.385	0.851	-2.165
H18	1.023	1.471	-1.294

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3338	2.4803	2.4745	3.5405	3.5405	1.0833	1.0833	2.5209	2.5879	3.2023	3.2023	4.4120	3.4804	4.0449	4.4120	3.4804	4.0449
C2	1.3338		1.5145	1.5061	2.5261	2.5261	2.1147	2.1135	2.1109	2.1520	2.1618	2.1618	3.4700	2.7510	2.8442	3.4700	2.7510	2.8442
C3	2.4803	1.5145		2.5881	1.5345	1.5345	3.4822	2.7071	1.0947	3.5127	2.8806	2.8806	2.1724	2.1808	2.1844	2.1724	2.1808	2.1844
C4	2.4745	1.5061	2.5881		3.1360	3.1360	2.7066	3.4748	3.4781	1.0903	1.0932	1.0932	4.1578	3.4188	2.8938	4.1578	3.4188	2.8938
C5	3.5405	2.5261	1.5345	3.1360		2.5228	4.4460	3.7962	2.1384	4.1095	3.5436	2.8513	1.0924	1.0917	1.0923	2.7690	3.4808	2.7791
C6	3.5405	2.5261	1.5345	3.1360	2.5228		4.4460	3.7962	2.1384	4.1095	2.8513	3.5436	2.7690	3.4808	2.7791	1.0924	1.0917	1.0923
H7	1.0833	2.1147	3.4822	2.7066	4.4460	4.4460		1.8442	3.6040	2.3561	3.4713	3.4713	5.3900	4.2969	4.8079	5.3900	4.2969	4.8079
H8	1.0833	2.1135	2.7071	3.4748	3.7962	3.7962	1.8442		2.2803	3.6706	4.1335	4.1335	4.4800	3.6741	4.5301	4.4800	3.6741	4.5301
H9	2.5209	2.1109	1.0947	3.4781	2.1384	2.1384	3.6040	2.2803		4.2602	3.8438	3.8438	2.4579	2.5019	3.0615	2.4579	2.5019	3.0615
H10	2.5879	2.1520	3.5127	1.0903	4.1095	4.1095	2.3561	3.6706	4.2602		1.7655	1.7655	5.1643	4.2133	3.8992	5.1643	4.2133	3.8992
H11	3.2023	2.1618	2.8806	1.0932	3.5436	2.8513	3.4713	4.1335	3.8438	1.7655		1.7549	4.4255	4.0941	3.1637	3.8835	3.0269	2.3380
H12	3.2023	2.1618	2.8806	1.0932	2.8513	3.5436	3.4713	4.1335	3.8438	1.7655	1.7549		3.8835	3.0269	2.3380	4.4255	4.0941	3.1637
H13	4.4120	3.4700	2.1724	4.1578	1.0924	2.7690	5.3900	4.4800	2.4579	5.1643	4.4255	3.8835		1.7687	1.7611	2.5662	3.7737	3.1216
H14	3.4804	2.7510	2.1808	3.4188	1.0917	3.4808	4.2969	3.6741	2.5019	4.2133	4.0941	3.0269	1.7687		1.7678	3.7737	4.3303	3.7861
H15	4.0449	2.8442	2.1844	2.8938	1.0923	2.7791	4.8079	4.5301	3.0615	3.8992	3.1637	2.3380	1.7611	1.7678		3.1216	3.7861	2.5886
H16	4.4120	3.4700	2.1724	4.1578	2.7690	1.0924	5.3900	4.4800	2.4579	5.1643	3.8835	4.4255	2.5662	3.7737	3.1216		1.7687	1.7611
H17	3.4804	2.7510	2.1808	3.4188	3.4808	1.0917	4.2969	3.6741	2.5019	4.2133	3.0269	4.0941	3.7737	4.3303	3.7861	1.7687		1.7678
H18	4.0449	2.8442	2.1844	2.8938	2.7791	1.0923	4.8079	4.5301	3.0615	3.8992	2.3380	3.1637	3.1216	3.7861	2.5886	1.7611	1.7678

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	120.972	C1	C2	C4	121.109
C2	C1	H7	121.718	C2	C1	H8	121.606
C2	C3	C5	111.889	C2	C3	C6	111.889
C2	C3	H9	106.899	C2	C4	H10	110.940
C2	C4	H11	111.553	C2	C4	H12	111.553
C3	C2	C4	117.919	C3	C5	H13	110.447
C3	C5	H14	111.165	C3	C5	H15	111.417
C3	C6	H16	110.447	C3	C6	H17	111.165
C3	C6	H18	111.417	C5	C3	C6	110.577
C5	C3	H9	107.667	C6	C3	H9	107.667
H7	C1	H8	116.676	H10	C4	H11	107.912
H10	C4	H12	107.912	H11	C4	H12	106.768
H13	C5	H14	108.151	H13	C5	H15	107.434
H14	C5	H15	108.082	H16	C6	H17	108.151
H16	C6	H18	107.434	H17	C6	H18	108.082

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(2df,p)

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(2df,p)

States and conformations

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