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	hartrees
Energy at 0K	-156.996440
Energy at 298.15K	-157.004069
Nuclear repulsion energy	116.614894

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3085	3067	52.81
2	A	3062	3044	5.26
3	A	2959	2942	15.55
4	A	1697	1687	4.87
5	A	1413	1405	4.61
6	A	1344	1336	2.82
7	A	1241	1234	0.08
8	A	984	979	0.69
9	A	859	854	0.58
10	A	275	274	0.02
11	A	3013	2996	0.00
12	A	1399	1391	0.00
13	A	1003	997	0.00
14	A	963	958	0.00
15	A	385	383	0.00
16	A	155	154	0.00
17	A	3013	2996	34.20
18	A	1404	1395	11.34
19	A	1012	1007	0.68
20	A	672	668	31.78
21	A	135	134	1.31
22	A	3068	3050	18.71
23	A	3050	3032	0.61
24	A	2957	2939	41.53
25	A	1412	1404	0.84
26	A	1375	1367	13.51
27	A	1316	1308	2.44
28	A	1116	1109	0.18
29	A	966	960	20.68
30	A	552	549	8.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.675	0.667
C2	0.000	-0.675	0.667
C3	0.000	1.591	-0.523
C4	0.000	-1.591	-0.523
H5	0.000	1.179	1.650
H6	0.000	-1.179	1.650
H7	0.000	1.048	-1.488
H8	0.000	-1.048	-1.488
H9	-0.888	2.260	-0.511
H10	0.888	2.260	-0.511
H11	0.888	-2.260	-0.511
H12	-0.888	-2.260	-0.511

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3500	1.5019	2.5596	1.1046	2.0987	2.1871	2.7593	2.1648	2.1648	3.2844	3.2844
C2	1.3500		2.5596	1.5019	2.0987	1.1046	2.7593	2.1871	3.2844	3.2844	2.1648	2.1648
C3	1.5019	2.5596		3.1823	2.2116	3.5210	1.1071	2.8103	1.1118	1.1118	3.9519	3.9519
C4	2.5596	1.5019	3.1823		3.5210	2.2116	2.8103	1.1071	3.9519	3.9519	1.1118	1.1118
H5	1.1046	2.0987	2.2116	3.5210		2.3587	3.1405	3.8481	2.5734	2.5734	4.1571	4.1571
H6	2.0987	1.1046	3.5210	2.2116	2.3587		3.8481	3.1405	4.1571	4.1571	2.5734	2.5734
H7	2.1871	2.7593	1.1071	2.8103	3.1405	3.8481		2.0966	1.7922	1.7922	3.5618	3.5618
H8	2.7593	2.1871	2.8103	1.1071	3.8481	3.1405	2.0966		3.5618	3.5618	1.7922	1.7922
H9	2.1648	3.2844	1.1118	3.9519	2.5734	4.1571	1.7922	3.5618		1.7767	4.8558	4.5191
H10	2.1648	3.2844	1.1118	3.9519	2.5734	4.1571	1.7922	3.5618	1.7767		4.5191	4.8558
H11	3.2844	2.1648	3.9519	1.1118	4.1571	2.5734	3.5618	1.7922	4.8558	4.5191		1.7767
H12	3.2844	2.1648	3.9519	1.1118	4.1571	2.5734	3.5618	1.7922	4.5191	4.8558	1.7767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.590	C1	C2	H6	117.167
C1	C3	H7	113.046	C1	C3	H9	110.958
C1	C3	H10	110.958	C2	C1	C3	127.590
C2	C1	H5	117.167	C2	C4	H8	113.046
C2	C4	H11	110.958	C2	C4	H12	110.958
C3	C1	H5	115.243	C4	C2	H6	115.243
H7	C3	H9	107.743	H7	C3	H10	107.743
H8	C4	H11	107.743	H8	C4	H12	107.743
H9	C3	H10	106.076	H11	C4	H12	106.076

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	-0.089
2	C	-0.089
3	C	-0.023
4	C	-0.023
5	H	-0.010
6	H	-0.010
7	H	0.029
8	H	0.029
9	H	0.046
10	H	0.046
11	H	0.046
12	H	0.046

<r²>	100.355
(<r²>)^1/2	10.018

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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