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	hartrees
Energy at 0K	-156.048782
Energy at 298.15K	-156.056738
Nuclear repulsion energy	117.816825

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3330	3007	74.18
2	A	3293	2974	20.53
3	A	3181	2873	13.33
4	A	1899	1715	1.81
5	A	1657	1496	9.34
6	A	1593	1438	6.50
7	A	1431	1292	0.27
8	A	1140	1029	1.78
9	A	932	842	0.80
10	A	318	287	0.02
11	A	3225	2912	0.00
12	A	1643	1484	0.00
13	A	1217	1099	0.00
14	A	1138	1028	0.00
15	A	440	397	0.00
16	A	126	114	0.00
17	A	3226	2913	76.00
18	A	1648	1488	15.61
19	A	1199	1083	3.58
20	A	791	714	52.30
21	A	117	106	0.67
22	A	3300	2980	19.79
23	A	3273	2955	9.61
24	A	3178	2869	67.68
25	A	1648	1488	5.30
26	A	1593	1438	5.54
27	A	1565	1413	2.39
28	A	1285	1160	1.07
29	A	1063	960	9.90
30	A	631	569	6.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.664	0.662
C2	0.000	-0.664	0.662
C3	0.000	1.591	-0.521
C4	0.000	-1.591	-0.521
H5	0.000	1.159	1.618
H6	0.000	-1.159	1.618
H7	0.000	1.070	-1.467
H8	0.000	-1.070	-1.467
H9	-0.873	2.238	-0.499
H10	0.873	2.238	-0.499
H11	0.873	-2.238	-0.499
H12	-0.873	-2.238	-0.499

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3271	1.5029	2.5461	1.0775	2.0587	2.1676	2.7456	2.1419	2.1419	3.2446	3.2446
C2	1.3271		2.5461	1.5029	2.0587	1.0775	2.7456	2.1676	3.2446	3.2446	2.1419	2.1419
C3	1.5029	2.5461		3.1828	2.1822	3.4846	1.0810	2.8246	1.0862	1.0862	3.9273	3.9273
C4	2.5461	1.5029	3.1828		3.4846	2.1822	2.8246	1.0810	3.9273	3.9273	1.0862	1.0862
H5	1.0775	2.0587	2.1822	3.4846		2.3188	3.0871	3.8068	2.5316	2.5316	4.0972	4.0972
H6	2.0587	1.0775	3.4846	2.1822	2.3188		3.8068	3.0871	4.0972	4.0972	2.5316	2.5316
H7	2.1676	2.7456	1.0810	2.8246	3.0871	3.8068		2.1396	1.7501	1.7501	3.5551	3.5551
H8	2.7456	2.1676	2.8246	1.0810	3.8068	3.0871	2.1396		3.5551	3.5551	1.7501	1.7501
H9	2.1419	3.2446	1.0862	3.9273	2.5316	4.0972	1.7501	3.5551		1.7455	4.8037	4.4754
H10	2.1419	3.2446	1.0862	3.9273	2.5316	4.0972	1.7501	3.5551	1.7455		4.4754	4.8037
H11	3.2446	2.1419	3.9273	1.0862	4.0972	2.5316	3.5551	1.7501	4.8037	4.4754		1.7455
H12	3.2446	2.1419	3.9273	1.0862	4.0972	2.5316	3.5551	1.7501	4.4754	4.8037	1.7455

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	128.121	C1	C2	H6	117.399
C1	C3	H7	113.031	C1	C3	H9	110.603
C1	C3	H10	110.603	C2	C1	C3	128.121
C2	C1	H5	117.399	C2	C4	H8	113.031
C2	C4	H11	110.603	C2	C4	H12	110.603
C3	C1	H5	114.480	C4	C2	H6	114.480
H7	C3	H9	107.713	H7	C3	H10	107.713
H8	C4	H11	107.713	H8	C4	H12	107.713
H9	C3	H10	106.927	H11	C4	H12	106.927

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

using model chemistry: HF/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken	CHELPG
1	C	-0.494	-0.225
2	C	-0.494	-0.225
3	C	-0.156	0.166
4	C	-0.156	0.166
5	H	0.164	0.110
6	H	0.164	0.110
7	H	0.164	-0.009
8	H	0.164	-0.009
9	H	0.162	-0.021
10	H	0.162	-0.021
11	H	0.161	-0.021
12	H	0.161	-0.021

<r²>	99.403
(<r²>)^1/2	9.970

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

using model chemistry: HF/6-31G

States and conformations

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