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	hartrees
Energy at 0K	-156.179838
Energy at 298.15K	-156.187656
HF Energy	-156.179838
Nuclear repulsion energy	117.573891

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3188	3071	48.42
2	A₁	3163	3047	4.24
3	A₁	3057	2945	9.45
4	A₁	1760	1695	1.60
5	A₁	1561	1504	11.46
6	A₁	1469	1415	13.52
7	A₁	1333	1284	0.82
8	A₁	1059	1020	2.06
9	A₁	882	850	0.80
10	A₁	311	300	0.06
11	A₂	3105	2991	0.00
12	A₂	1550	1493	0.00
13	A₂	1105	1065	0.00
14	A₂	1033	995	0.00
15	A₂	398	383	0.00
16	A₂	156	150	0.00
17	B₁	3105	2991	34.68
18	B₁	1555	1498	18.98
19	B₁	1102	1062	0.00
20	B₁	715	688	58.43
21	B₁	123	118	1.26
22	B₂	3166	3050	13.27
23	B₂	3147	3032	1.17
24	B₂	3055	2943	30.43
25	B₂	1550	1493	7.12
26	B₂	1469	1416	8.38
27	B₂	1448	1395	0.32
28	B₂	1187	1144	4.32
29	B₂	996	960	17.38
30	B₂	588	567	9.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.667	0.672
C2	0.000	-0.667	0.672
C3	0.000	1.573	-0.527
C4	0.000	-1.573	-0.527
H5	0.000	1.179	1.634
H6	0.000	-1.179	1.634
H7	0.000	1.015	-1.467
H8	0.000	-1.015	-1.467
H9	-0.883	2.225	-0.518
H10	0.883	2.225	-0.518
H11	0.883	-2.225	-0.518
H12	-0.883	-2.225	-0.518

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3346	1.5030	2.5412	1.0894	2.0817	2.1677	2.7218	2.1504	2.1504	3.2503	3.2503
C2	1.3346		2.5412	1.5030	2.0817	1.0894	2.7218	2.1677	3.2503	3.2503	2.1504	2.1504
C3	1.5030	2.5412		3.1459	2.1969	3.4992	1.0931	2.7535	1.0983	1.0983	3.8998	3.8998
C4	2.5412	1.5030	3.1459		3.4992	2.1969	2.7535	1.0931	3.8998	3.8998	1.0983	1.0983
H5	1.0894	2.0817	2.1969	3.4992		2.3580	3.1057	3.7990	2.5505	2.5505	4.1231	4.1231
H6	2.0817	1.0894	3.4992	2.1969	2.3580		3.7990	3.1057	4.1231	4.1231	2.5505	2.5505
H7	2.1677	2.7218	1.0931	2.7535	3.1057	3.7990		2.0302	1.7741	1.7741	3.4905	3.4905
H8	2.7218	2.1677	2.7535	1.0931	3.7990	3.1057	2.0302		3.4905	3.4905	1.7741	1.7741
H9	2.1504	3.2503	1.0983	3.8998	2.5505	4.1231	1.7741	3.4905		1.7669	4.7888	4.4509
H10	2.1504	3.2503	1.0983	3.8998	2.5505	4.1231	1.7741	3.4905	1.7669		4.4509	4.7888
H11	3.2503	2.1504	3.8998	1.0983	4.1231	2.5505	3.4905	1.7741	4.7888	4.4509		1.7669
H12	3.2503	2.1504	3.8998	1.0983	4.1231	2.5505	3.4905	1.7741	4.4509	4.7888	1.7669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.054	C1	C2	H6	118.015
C1	C3	H7	112.260	C1	C3	H9	110.545
C1	C3	H10	110.545	C2	C1	C3	127.054
C2	C1	H5	118.015	C2	C4	H8	112.260
C2	C4	H11	110.545	C2	C4	H12	110.545
C3	C1	H5	114.931	C4	C2	H6	114.931
H7	C3	H9	108.105	H7	C3	H10	108.105
H8	C4	H11	108.105	H8	C4	H12	108.105
H9	C3	H10	107.095	H11	C4	H12	107.095

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

using model chemistry: HSEh1PBE/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
1	C	-0.197
2	C	-0.197
3	C	-0.683
4	C	-0.683
5	H	0.206
6	H	0.206
7	H	0.221
8	H	0.221
9	H	0.226
10	H	0.226
11	H	0.226
12	H	0.226

<r²>	98.519
(<r²>)^1/2	9.926

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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