CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/cc-pVDZ

	hartrees
Energy at 0K	-235.132355
Energy at 298.15K	-235.144677
HF Energy	-234.194053
Nuclear repulsion energy	242.450830

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 MP3=FULL/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3283	3087	17.59
2	A'	3191	3000	10.21
3	A'	3185	2995	19.74
4	A'	3174	2985	27.16
5	A'	3168	2979	67.94
6	A'	3093	2908	5.11
7	A'	3087	2903	36.30
8	A'	3083	2899	11.65
9	A'	1755	1650	8.53
10	A'	1517	1426	4.54
11	A'	1509	1419	8.18
12	A'	1499	1409	10.84
13	A'	1464	1377	1.13
14	A'	1429	1344	2.55
15	A'	1424	1339	3.86
16	A'	1363	1281	2.98
17	A'	1332	1252	0.72
18	A'	1204	1132	1.73
19	A'	1120	1053	7.41
20	A'	1012	952	1.55
21	A'	989	930	0.45
22	A'	925	869	1.30
23	A'	748	703	0.85
24	A'	523	492	0.85
25	A'	440	414	0.96
26	A'	331	311	0.13
27	A'	280	264	0.35
28	A'	264	248	0.10
29	A"	3172	2983	13.58
30	A"	3165	2976	4.36
31	A"	3156	2967	20.63
32	A"	3081	2897	24.03
33	A"	1503	1413	0.32
34	A"	1492	1403	0.69
35	A"	1483	1394	7.37
36	A"	1409	1325	4.41
37	A"	1358	1277	2.33
38	A"	1154	1085	2.66
39	A"	1069	1005	0.00
40	A"	979	921	0.17
41	A"	932	877	9.58
42	A"	928	872	23.55
43	A"	745	700	0.54
44	A"	552	519	7.25
45	A"	268	252	0.04
46	A"	213	200	0.36
47	A"	170	160	0.18
48	A"	27	25	0.12

Unscaled Zero Point Vibrational Energy (zpe) 36622.3 cm^-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 34435.9 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 MP3=FULL/cc-pVDZ

A	B	C
0.14637	0.08254	0.08155

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

Geometric Data calculated at MP3=FULL/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.960	-1.824	0.000
C2	-0.063	-0.821	0.000
C3	-0.521	0.634	0.000
C4	1.426	-1.098	0.000
C5	-0.063	1.381	1.266
C6	-0.063	1.381	-1.266
H7	-0.646	-2.873	0.000
H8	-2.036	-1.625	0.000
H9	-1.626	0.621	0.000
H10	1.624	-2.181	0.000
H11	1.916	-0.662	-0.887
H12	1.916	-0.662	0.887
H13	-0.490	2.398	1.288
H14	-0.385	0.852	2.178
H15	1.035	1.482	1.297
H16	-0.490	2.398	-1.288
H17	-0.385	0.852	-2.178
H18	1.035	1.482	-1.297

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3459	2.4970	2.4946	3.5614	3.5614	1.0945	1.0946	2.5339	2.6082	3.2269	3.2269	4.4395	3.4979	4.0743	4.4395	3.4979	4.0743
C2	1.3459		1.5250	1.5153	2.5401	2.5401	2.1332	2.1309	2.1257	2.1669	2.1751	2.1751	3.4932	2.7648	2.8627	3.4932	2.7648	2.8627
C3	2.4970	1.5250		2.6064	1.5399	1.5399	3.5089	2.7203	1.1045	3.5388	2.8994	2.8994	2.1846	2.1928	2.1967	2.1846	2.1928	2.1967
C4	2.4946	1.5153	2.6064		3.1576	3.1576	2.7285	3.5028	3.5027	1.1005	1.1034	1.1034	4.1901	3.4393	2.9149	4.1901	3.4393	2.9149
C5	3.5614	2.5401	1.5399	3.1576		2.5319	4.4767	3.8127	2.1500	4.1399	3.5675	2.8699	1.1030	1.1025	1.1034	2.7817	3.4990	2.7906
C6	3.5614	2.5401	1.5399	3.1576	2.5319		4.4767	3.8127	2.1500	4.1399	2.8699	3.5675	2.7817	3.4990	2.7906	1.1030	1.1025	1.1034
H7	1.0945	2.1332	3.5089	2.7285	4.4767	4.4767		1.8679	3.6282	2.3728	3.4990	3.4990	5.4284	4.3226	4.8455	5.4284	4.3226	4.8455
H8	1.0946	2.1309	2.7203	3.5028	3.8127	3.8127	1.8679		2.2832	3.7019	4.1642	4.1642	4.4988	3.6886	4.5581	4.4988	3.6886	4.5581
H9	2.5339	2.1257	1.1045	3.5027	2.1500	2.1500	3.6282	2.2832		4.2902	3.8699	3.8699	2.4714	2.5168	3.0831	2.4714	2.5168	3.0831
H10	2.6082	2.1669	3.5388	1.1005	4.1399	4.1399	2.3728	3.7019	4.2902		1.7835	1.7835	5.2053	4.2399	3.9307	5.2053	4.2399	3.9307
H11	3.2269	2.1751	2.8994	1.1034	3.5675	2.8699	3.4990	4.1642	3.8699	1.7835		1.7738	4.4590	4.1208	3.1851	3.9133	3.0423	2.3542
H12	3.2269	2.1751	2.8994	1.1034	2.8699	3.5675	3.4990	4.1642	3.8699	1.7835	1.7738		3.9133	3.0423	2.3542	4.4590	4.1208	3.1851
H13	4.4395	3.4932	2.1846	4.1901	1.1030	2.7817	5.4284	4.4988	2.4714	5.2053	4.4590	3.9133		1.7871	1.7790	2.5757	3.7963	3.1382
H14	3.4979	2.7648	2.1928	3.4393	1.1025	3.4990	4.3226	3.6886	2.5168	4.2399	4.1208	3.0423	1.7871		1.7862	3.7963	4.3554	3.8068
H15	4.0743	2.8627	2.1967	2.9149	1.1034	2.7906	4.8455	4.5581	3.0831	3.9307	3.1851	2.3542	1.7790	1.7862		3.1382	3.8068	2.5948
H16	4.4395	3.4932	2.1846	4.1901	2.7817	1.1030	5.4284	4.4988	2.4714	5.2053	3.9133	4.4590	2.5757	3.7963	3.1382		1.7871	1.7790
H17	3.4979	2.7648	2.1928	3.4393	3.4990	1.1025	4.3226	3.6886	2.5168	4.2399	3.0423	4.1208	3.7963	4.3554	3.8068	1.7871		1.7862
H18	4.0743	2.8627	2.1967	2.9149	2.7906	1.1034	4.8455	4.5581	3.0831	3.9307	2.3542	3.1851	3.1382	3.8068	2.5948	1.7790	1.7862

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	120.739	C1	C2	C4	121.236
C2	C1	H7	121.542	C2	C1	H8	121.313
C2	C3	C5	111.950	C2	C3	C6	111.950
C2	C3	H9	106.788	C2	C4	H10	110.871
C2	C4	H11	111.354	C2	C4	H12	111.354
C3	C2	C4	118.024	C3	C5	H13	110.415
C3	C5	H14	111.092	C3	C5	H15	111.342
C3	C6	H16	110.415	C3	C6	H17	111.092
C3	C6	H18	111.342	C5	C3	C6	110.592
C5	C3	H9	107.648	C6	C3	H9	107.648
H7	C1	H8	117.145	H10	C4	H11	108.049
H10	C4	H12	108.049	H11	C4	H12	106.993
H13	C5	H14	108.251	H13	C5	H15	107.468
H14	C5	H15	108.137	H16	C6	H17	108.251
H16	C6	H18	107.468	H17	C6	H18	108.137

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3=FULL/cc-pVDZ

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: MP3=FULL/cc-pVDZ

States and conformations

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