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	hartrees
Energy at 0K	-156.989471
Energy at 298.15K	-156.997113
HF Energy	-156.989471
Nuclear repulsion energy	116.753103

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3092	3041	66.70
2	A₁	3071	3020	5.15
3	A₁	2970	2921	13.82
4	A₁	1706	1677	3.76
5	A₁	1478	1454	5.47
6	A₁	1395	1372	4.15
7	A₁	1267	1246	0.11
8	A₁	1005	989	0.82
9	A₁	864	850	0.57
10	A₁	285	280	0.01
11	A₂	3017	2967	0.00
12	A₂	1462	1438	0.00
13	A₂	1027	1010	0.00
14	A₂	970	954	0.00
15	A₂	382	376	0.00
16	A₂	158	155	0.00
17	B₁	3018	2968	44.49
18	B₁	1466	1442	11.80
19	B₁	1040	1023	0.34
20	B₁	675	664	35.79
21	B₁	133	131	1.16
22	B₂	3075	3024	22.08
23	B₂	3058	3007	0.49
24	B₂	2967	2918	44.55
25	B₂	1470	1446	2.78
26	B₂	1412	1388	9.64
27	B₂	1362	1339	3.05
28	B₂	1137	1118	1.37
29	B₂	974	958	17.26
30	B₂	556	547	8.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.674	0.666
C2	0.000	-0.674	0.666
C3	0.000	1.595	-0.522
C4	0.000	-1.595	-0.522
H5	0.000	1.177	1.643
H6	0.000	-1.177	1.643
H7	0.000	1.056	-1.483
H8	0.000	-1.056	-1.483
H9	-0.885	2.258	-0.509
H10	0.885	2.258	-0.509
H11	0.885	-2.258	-0.509
H12	-0.885	-2.258	-0.509

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3478	1.5030	2.5608	1.0991	2.0932	2.1827	2.7588	2.1618	2.1618	3.2804	3.2804
C2	1.3478		2.5608	1.5030	2.0932	1.0991	2.7588	2.1827	3.2804	3.2804	2.1618	2.1618
C3	1.5030	2.5608		3.1892	2.2048	3.5172	1.1016	2.8194	1.1065	1.1065	3.9532	3.9532
C4	2.5608	1.5030	3.1892		3.5172	2.2048	2.8194	1.1016	3.9532	3.9532	1.1065	1.1065
H5	1.0991	2.0932	2.2048	3.5172		2.3547	3.1283	3.8418	2.5655	2.5655	4.1492	4.1492
H6	2.0932	1.0991	3.5172	2.2048	2.3547		3.8418	3.1283	4.1492	4.1492	2.5655	2.5655
H7	2.1827	2.7588	1.1016	2.8194	3.1283	3.8418		2.1120	1.7828	1.7828	3.5661	3.5661
H8	2.7588	2.1827	2.8194	1.1016	3.8418	3.1283	2.1120		3.5661	3.5661	1.7828	1.7828
H9	2.1618	3.2804	1.1065	3.9532	2.5655	4.1492	1.7828	3.5661		1.7707	4.8510	4.5163
H10	2.1618	3.2804	1.1065	3.9532	2.5655	4.1492	1.7828	3.5661	1.7707		4.5163	4.8510
H11	3.2804	2.1618	3.9532	1.1065	4.1492	2.5655	3.5661	1.7828	4.8510	4.5163		1.7707
H12	3.2804	2.1618	3.9532	1.1065	4.1492	2.5655	3.5661	1.7828	4.5163	4.8510	1.7707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.775	C1	C2	H6	117.261
C1	C3	H7	112.957	C1	C3	H9	110.968
C1	C3	H10	110.968	C2	C1	C3	127.775
C2	C1	H5	117.261	C2	C4	H8	112.957
C2	C4	H11	110.968	C2	C4	H12	110.968
C3	C1	H5	114.964	C4	C2	H6	114.964
H7	C3	H9	107.679	H7	C3	H10	107.679
H8	C4	H11	107.679	H8	C4	H12	107.679
H9	C3	H10	106.284	H11	C4	H12	106.284

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.097
2	C	-0.097
3	C	-0.534
4	C	-0.534
5	H	0.128
6	H	0.128
7	H	0.165
8	H	0.165
9	H	0.169
10	H	0.169
11	H	0.169
12	H	0.169

	x	y	z
x	4.383	0.000	0.000
y	0.000	9.087	-0.001
z	0.000	-0.001	6.149

<r²>	100.115
(<r²>)^1/2	10.006

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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