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	hartrees
Energy at 0K	-157.180708
Energy at 298.15K	-157.188283
HF Energy	-157.180708
Nuclear repulsion energy	117.388293

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3089	3046	65.37
2	A₁	3061	3018	13.03
3	A₁	2966	2925	15.91
4	A₁	1690	1667	5.28
5	A₁	1464	1444	4.28
6	A₁	1386	1367	3.53
7	A₁	1269	1251	0.02
8	A₁	1001	987	0.81
9	A₁	854	842	0.38
10	A₁	278	274	0.00
11	A₂	3006	2964	0.00
12	A₂	1452	1431	0.00
13	A₂	1035	1020	0.00
14	A₂	979	966	0.00
15	A₂	386	381	0.00
16	A₂	119	118	0.00
17	B₁	3006	2964	50.83
18	B₁	1456	1436	9.92
19	B₁	1041	1027	2.79
20	B₁	675	665	35.64
21	B₁	107	106	0.91
22	B₂	3068	3025	21.85
23	B₂	3048	3005	4.08
24	B₂	2964	2923	54.27
25	B₂	1459	1439	3.22
26	B₂	1409	1390	10.85
27	B₂	1363	1344	1.72
28	B₂	1133	1117	0.44
29	B₂	963	949	17.84
30	B₂	560	553	6.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.669	0.664
C2	0.000	-0.669	0.664
C3	0.000	1.586	-0.522
C4	0.000	-1.586	-0.522
H5	0.000	1.169	1.634
H6	0.000	-1.169	1.634
H7	0.000	1.052	-1.475
H8	0.000	-1.052	-1.475
H9	-0.880	2.243	-0.507
H10	0.880	2.243	-0.507
H11	0.880	-2.243	-0.507
H12	-0.880	-2.243	-0.507

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3378	1.4999	2.5484	1.0904	2.0775	2.1734	2.7453	2.1502	2.1502	3.2596	3.2596
C2	1.3378		2.5484	1.4999	2.0775	1.0904	2.7453	2.1734	3.2596	3.2596	2.1502	2.1502
C3	1.4999	2.5484		3.1728	2.1958	3.4982	1.0928	2.8048	1.0978	1.0978	3.9294	3.9294
C4	2.5484	1.4999	3.1728		3.4982	2.1958	2.8048	1.0928	3.9294	3.9294	1.0978	1.0978
H5	1.0904	2.0775	2.1958	3.4982		2.3373	3.1108	3.8200	2.5513	2.5513	4.1225	4.1225
H6	2.0775	1.0904	3.4982	2.1958	2.3373		3.8200	3.1108	4.1225	4.1225	2.5513	2.5513
H7	2.1734	2.7453	1.0928	2.8048	3.1108	3.8200		2.1030	1.7696	1.7696	3.5449	3.5449
H8	2.7453	2.1734	2.8048	1.0928	3.8200	3.1108	2.1030		3.5449	3.5449	1.7696	1.7696
H9	2.1502	3.2596	1.0978	3.9294	2.5513	4.1225	1.7696	3.5449		1.7590	4.8189	4.4864
H10	2.1502	3.2596	1.0978	3.9294	2.5513	4.1225	1.7696	3.5449	1.7590		4.4864	4.8189
H11	3.2596	2.1502	3.9294	1.0978	4.1225	2.5513	3.5449	1.7696	4.8189	4.4864		1.7590
H12	3.2596	2.1502	3.9294	1.0978	4.1225	2.5513	3.5449	1.7696	4.4864	4.8189	1.7590

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	129.800	C1	C2	H6	116.481
C1	C3	H7	113.939	C1	C3	H9	110.887
C1	C3	H10	110.887	C2	C1	C3	129.800
C2	C1	H5	116.481	C2	C4	H8	113.939
C2	C4	H11	110.887	C2	C4	H12	110.887
C3	C1	H5	113.718	C4	C2	H6	113.718
H7	C3	H9	107.243	H7	C3	H10	107.243
H8	C4	H11	107.243	H8	C4	H12	107.243
H9	C3	H10	106.257	H11	C4	H12	106.257

All results from a given calculation for CH₃CHCHCH₃ (2-Butene, (Z)-)

using model chemistry: B97D3/cc-pVTZ

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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Number	Element	Mulliken
1	C	-0.110
2	C	-0.110
3	C	-0.247
4	C	-0.247
5	H	0.095
6	H	0.095
7	H	0.084
8	H	0.084
9	H	0.089
10	H	0.089
11	H	0.089
12	H	0.089

<r²>	99.567
(<r²>)^1/2	9.978

All results from a given calculation for CH3CHCHCH3 (2-Butene, (Z)-)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHCHCH₃ (2-Butene, (Z)-)