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	hartrees
Energy at 0K	-157.048736
Energy at 298.15K	-157.056351
Nuclear repulsion energy	117.236648

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3074	3053	52.93
2	A	3048	3027	8.84
3	A	2955	2934	13.73
4	A	1682	1671	5.30
5	A	1441	1431	5.25
6	A	1362	1352	5.41
7	A	1251	1243	0.03
8	A	991	984	0.81
9	A	855	849	0.54
10	A	278	276	0.01
11	A	2996	2975	0.00
12	A	1427	1417	0.00
13	A	1018	1011	0.00
14	A	969	962	0.00
15	A	387	385	0.00
16	A	140	139	0.00
17	A	2996	2975	36.04
18	A	1431	1421	11.95
19	A	1023	1016	2.24
20	A	669	665	37.33
21	A	125	124	1.04
22	A	3055	3034	16.82
23	A	3036	3015	2.24
24	A	2953	2932	40.60
25	A	1436	1426	3.69
26	A	1389	1379	13.09
27	A	1337	1328	0.56
28	A	1120	1112	0.32
29	A	962	955	20.08
30	A	553	549	7.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.670	0.664
C2	0.000	-0.670	0.664
C3	0.000	1.586	-0.522
C4	0.000	-1.586	-0.522
H5	0.000	1.171	1.638
H6	0.000	-1.171	1.638
H7	0.000	1.048	-1.478
H8	0.000	-1.048	-1.478
H9	-0.881	2.247	-0.508
H10	0.881	2.247	-0.508
H11	0.881	-2.247	-0.508
H12	-0.881	-2.247	-0.508

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3410	1.4986	2.5493	1.0948	2.0829	2.1755	2.7465	2.1533	2.1533	3.2655	3.2655
C2	1.3410		2.5493	1.4986	2.0829	1.0948	2.7465	2.1755	3.2655	3.2655	2.1533	2.1533
C3	1.4986	2.5493		3.1718	2.1998	3.5023	1.0971	2.8019	1.1019	1.1019	3.9331	3.9331
C4	2.5493	1.4986	3.1718		3.5023	2.1998	2.8019	1.0971	3.9331	3.9331	1.1019	1.1019
H5	1.0948	2.0829	2.1998	3.5023		2.3415	3.1188	3.8254	2.5575	2.5575	4.1309	4.1309
H6	2.0829	1.0948	3.5023	2.1998	2.3415		3.8254	3.1188	4.1309	4.1309	2.5575	2.5575
H7	2.1755	2.7465	1.0971	2.8019	3.1188	3.8254		2.0957	1.7767	1.7767	3.5462	3.5462
H8	2.7465	2.1755	2.8019	1.0971	3.8254	3.1188	2.0957		3.5462	3.5462	1.7767	1.7767
H9	2.1533	3.2655	1.1019	3.9331	2.5575	4.1309	1.7767	3.5462		1.7627	4.8277	4.4944
H10	2.1533	3.2655	1.1019	3.9331	2.5575	4.1309	1.7767	3.5462	1.7627		4.4944	4.8277
H11	3.2655	2.1533	3.9331	1.1019	4.1309	2.5575	3.5462	1.7767	4.8277	4.4944		1.7627
H12	3.2655	2.1533	3.9331	1.1019	4.1309	2.5575	3.5462	1.7767	4.4944	4.8277	1.7627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.653	C1	C2	H6	117.191
C1	C3	H7	112.977	C1	C3	H9	110.874
C1	C3	H10	110.874	C2	C1	C3	127.653
C2	C1	H5	117.191	C2	C4	H8	112.977
C2	C4	H11	110.874	C2	C4	H12	110.874
C3	C1	H5	115.156	C4	C2	H6	115.156
H7	C3	H9	107.795	H7	C3	H10	107.795
H8	C4	H11	107.795	H8	C4	H12	107.795
H9	C3	H10	106.227	H11	C4	H12	106.227

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

using model chemistry: PBEPBE/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	-0.115
2	C	-0.115
3	C	-0.274
4	C	-0.274
5	H	0.094
6	H	0.094
7	H	0.092
8	H	0.092
9	H	0.102
10	H	0.102
11	H	0.102
12	H	0.102

<r²>	99.760
(<r²>)^1/2	9.988

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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