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	hartrees
Energy at 0K	-156.370974
Energy at 298.15K	-156.378771
Nuclear repulsion energy	117.207896

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	3051	56.93
2	A	3138	3027	4.87
3	A	3039	2932	9.00
4	A	1739	1678	1.54
5	A	1564	1509	8.28
6	A	1472	1420	8.67
7	A	1333	1286	0.49
8	A	1055	1018	2.00
9	A	863	833	0.52
10	A	305	295	0.04
11	A	3074	2966	0.00
12	A	1555	1501	0.00
13	A	1104	1065	0.00
14	A	1027	991	0.00
15	A	395	381	0.00
16	A	157	151	0.00
17	A	3075	2967	45.26
18	A	1559	1505	14.80
19	A	1103	1064	0.02
20	A	709	684	48.98
21	A	123	119	1.05
22	A	3139	3029	16.68
23	A	3120	3011	1.92
24	A	3036	2930	37.38
25	A	1556	1501	5.00
26	A	1470	1418	7.63
27	A	1453	1402	0.00
28	A	1184	1143	3.81
29	A	977	943	14.58
30	A	587	566	8.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.668	0.673
C2	0.000	-0.668	0.673
C3	0.000	1.584	-0.529
C4	0.000	-1.584	-0.529
H5	0.000	1.179	1.635
H6	0.000	-1.179	1.635
H7	0.000	1.031	-1.471
H8	0.000	-1.031	-1.471
H9	-0.883	2.236	-0.515
H10	0.883	2.236	-0.515
H11	0.883	-2.236	-0.515
H12	-0.883	-2.236	-0.515

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3360	1.5110	2.5525	1.0891	2.0826	2.1745	2.7354	2.1568	2.1568	3.2598	3.2598
C2	1.3360		2.5525	1.5110	2.0826	1.0891	2.7354	2.1745	3.2598	3.2598	2.1568	2.1568
C3	1.5110	2.5525		3.1677	2.2008	3.5093	1.0927	2.7790	1.0982	1.0982	3.9208	3.9208
C4	2.5525	1.5110	3.1677		3.5093	2.2008	2.7790	1.0927	3.9208	3.9208	1.0982	1.0982
H5	1.0891	2.0826	2.2008	3.5093		2.3588	3.1092	3.8117	2.5533	2.5533	4.1314	4.1314
H6	2.0826	1.0891	3.5093	2.2008	2.3588		3.8117	3.1092	4.1314	4.1314	2.5533	2.5533
H7	2.1745	2.7354	1.0927	2.7790	3.1092	3.8117		2.0611	1.7741	1.7741	3.5164	3.5164
H8	2.7354	2.1745	2.7790	1.0927	3.8117	3.1092	2.0611		3.5164	3.5164	1.7741	1.7741
H9	2.1568	3.2598	1.0982	3.9208	2.5533	4.1314	1.7741	3.5164		1.7669	4.8087	4.4723
H10	2.1568	3.2598	1.0982	3.9208	2.5533	4.1314	1.7741	3.5164	1.7669		4.4723	4.8087
H11	3.2598	2.1568	3.9208	1.0982	4.1314	2.5533	3.5164	1.7741	4.8087	4.4723		1.7669
H12	3.2598	2.1568	3.9208	1.0982	4.1314	2.5533	3.5164	1.7741	4.4723	4.8087	1.7669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.309	C1	C2	H6	118.008
C1	C3	H7	112.271	C1	C3	H9	110.503
C1	C3	H10	110.503	C2	C1	C3	127.309
C2	C1	H5	118.008	C2	C4	H8	112.271
C2	C4	H11	110.503	C2	C4	H12	110.503
C3	C1	H5	114.683	C4	C2	H6	114.683
H7	C3	H9	108.138	H7	C3	H10	108.138
H8	C4	H11	108.138	H8	C4	H12	108.138
H9	C3	H10	107.107	H11	C4	H12	107.107

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

using model chemistry: B3LYP/3-21G

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	ESP
1	C	-0.611	-0.180
2	C	-0.611	-0.180
3	C	-0.164	-0.154
4	C	-0.164	-0.154
5	H	0.200	0.120
6	H	0.200	0.120
7	H	0.200	0.077
8	H	0.200	0.077
9	H	0.198	0.068
10	H	0.198	0.069
11	H	0.177	0.069
12	H	0.177	0.068

	x	y	z	Total
	0.000	0.000	-0.196	0.196
CHELPG
AIM
ESP	0.014	0.000	-0.274	0.275

<r²>	99.332
(<r²>)^1/2	9.967

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

using model chemistry: B3LYP/3-21G

States and conformations

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