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	hartrees
Energy at 0K	-157.288811
Energy at 298.15K	-157.296546
HF Energy	-157.288811
Nuclear repulsion energy	117.662200

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3139	3037	48.79
2	A₁	3110	3009	11.90
3	A₁	3016	2918	12.79
4	A₁	1726	1670	6.47
5	A₁	1495	1447	4.97
6	A₁	1419	1373	3.71
7	A₁	1295	1253	0.00
8	A₁	1025	992	0.90
9	A₁	868	840	0.48
10	A₁	287	278	0.00
11	A₂	3050	2951	0.00
12	A₂	1483	1435	0.00
13	A₂	1068	1033	0.00
14	A₂	1011	978	0.00
15	A₂	401	388	0.00
16	A₂	143	139	0.00
17	B₁	3050	2951	38.57
18	B₁	1486	1438	11.91
19	B₁	1067	1032	4.60
20	B₁	698	676	39.13
21	B₁	127	123	0.97
22	B₂	3118	3016	15.16
23	B₂	3096	2996	4.32
24	B₂	3014	2916	46.92
25	B₂	1490	1442	4.48
26	B₂	1441	1394	10.84
27	B₂	1396	1350	1.23
28	B₂	1160	1122	0.27
29	B₂	978	947	16.91
30	B₂	573	554	5.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.666	0.662
C2	0.000	-0.666	0.662
C3	0.000	1.587	-0.521
C4	0.000	-1.587	-0.521
H5	0.000	1.165	1.627
H6	0.000	-1.165	1.627
H7	0.000	1.057	-1.472
H8	0.000	-1.057	-1.472
H9	-0.877	2.239	-0.500
H10	0.877	2.239	-0.500
H11	0.877	-2.239	-0.500
H12	-0.877	-2.239	-0.500

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3312	1.5004	2.5451	1.0858	2.0687	2.1697	2.7425	2.1440	2.1440	3.2495	3.2495
C2	1.3312		2.5451	1.5004	2.0687	1.0858	2.7425	2.1697	3.2495	3.2495	2.1440	2.1440
C3	1.5004	2.5451		3.1748	2.1895	3.4912	1.0883	2.8100	1.0928	1.0928	3.9261	3.9261
C4	2.5451	1.5004	3.1748		3.4912	2.1895	2.8100	1.0883	3.9261	3.9261	1.0928	1.0928
H5	1.0858	2.0687	2.1895	3.4912		2.3291	3.1004	3.8126	2.5392	2.5392	4.1084	4.1084
H6	2.0687	1.0858	3.4912	2.1895	2.3291		3.8126	3.1004	4.1084	4.1084	2.5392	2.5392
H7	2.1697	2.7425	1.0883	2.8100	3.1004	3.8126		2.1140	1.7638	1.7638	3.5467	3.5467
H8	2.7425	2.1697	2.8100	1.0883	3.8126	3.1004	2.1140		3.5467	3.5467	1.7638	1.7638
H9	2.1440	3.2495	1.0928	3.9261	2.5392	4.1084	1.7638	3.5467		1.7533	4.8099	4.4789
H10	2.1440	3.2495	1.0928	3.9261	2.5392	4.1084	1.7638	3.5467	1.7533		4.4789	4.8099
H11	3.2495	2.1440	3.9261	1.0928	4.1084	2.5392	3.5467	1.7638	4.8099	4.4789		1.7533
H12	3.2495	2.1440	3.9261	1.0928	4.1084	2.5392	3.5467	1.7638	4.4789	4.8099	1.7533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.907	C1	C2	H6	117.355
C1	C3	H7	112.922	C1	C3	H9	110.557
C1	C3	H10	110.557	C2	C1	C3	127.907
C2	C1	H5	117.355	C2	C4	H8	112.922
C2	C4	H11	110.557	C2	C4	H12	110.557
C3	C1	H5	114.738	C4	C2	H6	114.738
H7	C3	H9	107.934	H7	C3	H10	107.934
H8	C4	H11	107.934	H8	C4	H12	107.934
H9	C3	H10	106.689	H11	C4	H12	106.689

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

using model chemistry: B3LYPultrafine/aug-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	-0.215
2	C	-0.215
3	C	-0.631
4	C	-0.631
5	H	0.289
6	H	0.289
7	H	0.278
8	H	0.278
9	H	0.140
10	H	0.140
11	H	0.140
12	H	0.140

<r²>	99.514
(<r²>)^1/2	9.976

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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