CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/TZVP

	hartrees
Energy at 0K	-235.937754
Energy at 298.15K	-235.950049
HF Energy	-235.937754
Nuclear repulsion energy	243.512297

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 B3LYPultrafine/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3206	3089	19.75
2	A'	3129	3015	11.52
3	A'	3108	2994	23.80
4	A'	3098	2985	36.24
5	A'	3092	2979	75.79
6	A'	3032	2921	32.25
7	A'	3027	2916	3.63
8	A'	3024	2913	20.27
9	A'	1706	1643	22.89
10	A'	1515	1460	7.83
11	A'	1511	1455	8.04
12	A'	1499	1444	13.87
13	A'	1456	1403	0.31
14	A'	1423	1371	3.66
15	A'	1414	1362	8.75
16	A'	1348	1298	3.53
17	A'	1300	1253	0.36
18	A'	1190	1146	2.39
19	A'	1116	1075	9.67
20	A'	1014	977	1.29
21	A'	959	924	1.01
22	A'	896	863	1.39
23	A'	727	701	1.03
24	A'	524	504	0.88
25	A'	448	432	0.98
26	A'	333	321	0.15
27	A'	277	267	0.48
28	A'	248	239	0.08
29	A"	3096	2982	17.42
30	A"	3086	2974	2.41
31	A"	3072	2960	23.11
32	A"	3026	2915	25.65
33	A"	1502	1447	0.12
34	A"	1493	1438	0.91
35	A"	1482	1428	10.07
36	A"	1400	1349	5.92
37	A"	1350	1300	2.42
38	A"	1120	1079	3.80
39	A"	1065	1026	0.39
40	A"	964	928	0.01
41	A"	935	901	7.54
42	A"	926	892	36.20
43	A"	741	714	0.90
44	A"	558	538	9.84
45	A"	255	246	0.15
46	A"	212	204	0.56
47	A"	170	164	0.17
48	A"	45	43	0.12

Unscaled Zero Point Vibrational Energy (zpe) 36057.6 cm^-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 34737.9 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 B3LYPultrafine/TZVP

A	B	C
0.14755	0.08285	0.08213

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

Geometric Data calculated at B3LYPultrafine/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.954	-1.813	0.000
C2	-0.063	-0.822	0.000
C3	-0.514	0.631	0.000
C4	1.418	-1.104	0.000
C5	-0.063	1.380	1.266
C6	-0.063	1.380	-1.266
H7	-0.651	-2.854	0.000
H8	-2.021	-1.618	0.000
H9	-1.608	0.618	0.000
H10	1.612	-2.177	0.000
H11	1.907	-0.674	-0.878
H12	1.907	-0.674	0.878
H13	-0.489	2.386	1.283
H14	-0.388	0.860	2.169
H15	1.023	1.485	1.306
H16	-0.489	2.386	-1.283
H17	-0.388	0.860	-2.169
H18	1.023	1.485	-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		1.3323	2.4831	2.4758	3.5480	3.5480	1.0842	1.0843	2.5173	2.5912	3.2026	3.2026	4.4152	3.4882	4.0607	4.4152	3.4882	4.0607
C2	1.3323		1.5210	1.5081	2.5396	2.5396	2.1149	2.1133	2.1117	2.1543	2.1627	2.1627	3.4814	2.7637	2.8649	3.4814	2.7637	2.8649
C3	2.4831	1.5210		2.5964	1.5380	1.5380	3.4873	2.7077	1.0943	3.5214	2.8871	2.8871	2.1745	2.1848	2.1904	2.1745	2.1848	2.1904
C4	2.4758	1.5081	2.5964		3.1568	3.1568	2.7095	3.4772	3.4817	1.0903	1.0934	1.0934	4.1791	3.4382	2.9261	4.1791	3.4382	2.9261
C5	3.5480	2.5396	1.5380	3.1568		2.5311	4.4576	3.7979	2.1372	4.1301	3.5632	2.8726	1.0927	1.0919	1.0925	2.7732	3.4889	2.7940
C6	3.5480	2.5396	1.5380	3.1568	2.5311		4.4576	3.7979	2.1372	4.1301	2.8726	3.5632	2.7732	3.4889	2.7940	1.0927	1.0919	1.0925
H7	1.0842	2.1149	3.4873	2.7095	4.4576	4.4576		1.8447	3.6013	2.3613	3.4738	3.4738	5.3971	4.3085	4.8301	5.3971	4.3085	4.8301
H8	1.0843	2.1133	2.7077	3.4772	3.7979	3.7979	1.8447		2.2744	3.6750	4.1346	4.1346	4.4756	3.6761	4.5390	4.4756	3.6761	4.5390
H9	2.5173	2.1117	1.0943	3.4817	2.1372	2.1372	3.6013	2.2744		4.2634	3.8468	3.8468	2.4546	2.5005	3.0629	2.4546	2.5005	3.0629
H10	2.5912	2.1543	3.5214	1.0903	4.1301	4.1301	2.3613	3.6750	4.2634		1.7658	1.7658	5.1846	4.2334	3.9317	5.1846	4.2334	3.9317
H11	3.2026	2.1627	2.8871	1.0934	3.5632	2.8726	3.4738	4.1346	3.8468	1.7658		1.7561	4.4472	4.1114	3.1955	3.9078	3.0473	2.3713
H12	3.2026	2.1627	2.8871	1.0934	2.8726	3.5632	3.4738	4.1346	3.8468	1.7658	1.7561		3.9078	3.0473	2.3713	4.4472	4.1114	3.1955
H13	4.4152	3.4814	2.1745	4.1791	1.0927	2.7732	5.3971	4.4756	2.4546	5.1846	4.4472	3.9078		1.7677	1.7609	2.5668	3.7763	3.1316
H14	3.4882	2.7637	2.1848	3.4382	1.0919	3.4889	4.3085	3.6761	2.5005	4.2334	4.1114	3.0473	1.7677		1.7680	3.7763	4.3382	3.8027
H15	4.0607	2.8649	2.1904	2.9261	1.0925	2.7940	4.8301	4.5390	3.0629	3.9317	3.1955	2.3713	1.7609	1.7680		3.1316	3.8027	2.6127
H16	4.4152	3.4814	2.1745	4.1791	2.7732	1.0927	5.3971	4.4756	2.4546	5.1846	3.9078	4.4472	2.5668	3.7763	3.1316		1.7677	1.7609
H17	3.4882	2.7637	2.1848	3.4382	3.4889	1.0919	4.3085	3.6761	2.5005	4.2334	3.0473	4.1114	3.7763	4.3382	3.8027	1.7677		1.7680
H18	4.0607	2.8649	2.1904	2.9261	2.7940	1.0925	4.8301	4.5390	3.0629	3.9317	2.3713	3.1955	3.1316	3.8027	2.6127	1.7609	1.7680

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	120.831	C1	C2	C4	121.174
C2	C1	H7	121.802	C2	C1	H8	121.629
C2	C3	C5	112.241	C2	C3	C6	112.241
C2	C3	H9	106.547	C2	C4	H10	110.995
C2	C4	H11	111.481	C2	C4	H12	111.481
C3	C2	C4	117.995	C3	C5	H13	110.355
C3	C5	H14	111.218	C3	C5	H15	111.631
C3	C6	H16	110.355	C3	C6	H17	111.218
C3	C6	H18	111.631	C5	C3	C6	110.744
C5	C3	H9	107.367	C6	C3	H9	107.367
H7	C1	H8	116.569	H10	C4	H11	107.924
H10	C4	H12	107.924	H11	C4	H12	106.839
H13	C5	H14	108.031	H13	C5	H15	107.382
H14	C5	H15	108.066	H16	C6	H17	108.031
H16	C6	H18	107.382	H17	C6	H18	108.066

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.231
2	C	0.013
3	C	-0.007
4	C	-0.426
5	C	-0.393
6	C	-0.393
7	H	0.097
8	H	0.100
9	H	0.122
10	H	0.125
11	H	0.133
12	H	0.133
13	H	0.122
14	H	0.126
15	H	0.116
16	H	0.122
17	H	0.126
18	H	0.116

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

	x	y	z	Total
	0.285	0.405	0.000	0.495
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.615	-0.831	0.000
y	-0.831	-40.415	0.000
z	0.000	0.000	-42.304

Traceless
	x	y	z
x	1.744	-0.831	0.000
y	-0.831	0.544	0.000
z	0.000	0.000	-2.289

Polar
3z²-r²	-4.577
x²-y²	0.800
xy	-0.831
xz	0.000
yz	0.000

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

	x	y	z
x	10.881	0.903	0.000
y	0.903	12.279	0.000
z	0.000	0.000	9.354

<r²> (average value of r²) Å²

<r²>	191.756
(<r²>)^1/2	13.848

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

using model chemistry: B3LYPultrafine/TZVP

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: B3LYPultrafine/TZVP

States and conformations

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