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	hartrees
Energy at 0K	-157.138229
Energy at 298.15K	-157.145828
Nuclear repulsion energy	117.605916

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3041	57.65
2	A	3154	3017	8.65
3	A	3050	2918	16.97
4	A	1756	1679	7.20
5	A	1486	1422	6.29
6	A	1407	1346	6.84
7	A	1288	1232	0.07
8	A	1012	968	0.41
9	A	878	840	0.70
10	A	248	238	0.00
11	A	3106	2971	0.00
12	A	1477	1413	0.00
13	A	1053	1007	0.00
14	A	1003	959	0.00
15	A	394	377	0.00
16	A	129	123	0.00
17	A	3106	2971	35.77
18	A	1483	1418	15.35
19	A	1057	1011	4.38
20	A	694	664	46.70
21	A	117	112	1.49
22	A	3160	3022	17.91
23	A	3143	3006	1.45
24	A	3048	2916	43.68
25	A	1485	1421	5.21
26	A	1438	1375	12.60
27	A	1379	1319	1.58
28	A	1153	1103	0.30
29	A	990	947	17.51
30	A	562	537	7.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.669	0.662
C2	0.000	-0.669	0.662
C3	0.000	1.584	-0.521
C4	0.000	-1.584	-0.521
H5	0.000	1.166	1.631
H6	0.000	-1.166	1.631
H7	0.000	1.050	-1.472
H8	0.000	-1.050	-1.472
H9	-0.878	2.239	-0.505
H10	0.878	2.239	-0.505
H11	0.878	-2.239	-0.505
H12	-0.878	-2.239	-0.505

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3373	1.4959	2.5446	1.0887	2.0744	2.1679	2.7400	2.1443	2.1443	3.2536	3.2536
C2	1.3373		2.5446	1.4959	2.0744	1.0887	2.7400	2.1679	3.2536	3.2536	2.1443	2.1443
C3	1.4959	2.5446		3.1683	2.1921	3.4916	1.0907	2.8005	1.0952	1.0952	3.9224	3.9224
C4	2.5446	1.4959	3.1683		3.4916	2.1921	2.8005	1.0907	3.9224	3.9224	1.0952	1.0952
H5	1.0887	2.0744	2.1921	3.4916		2.3313	3.1049	3.8126	2.5463	2.5463	4.1136	4.1136
H6	2.0744	1.0887	3.4916	2.1921	2.3313		3.8126	3.1049	4.1136	4.1136	2.5463	2.5463
H7	2.1679	2.7400	1.0907	2.8005	3.1049	3.8126		2.0999	1.7661	1.7661	3.5385	3.5385
H8	2.7400	2.1679	2.8005	1.0907	3.8126	3.1049	2.0999		3.5385	3.5385	1.7661	1.7661
H9	2.1443	3.2536	1.0952	3.9224	2.5463	4.1136	1.7661	3.5385		1.7560	4.8094	4.4774
H10	2.1443	3.2536	1.0952	3.9224	2.5463	4.1136	1.7661	3.5385	1.7560		4.4774	4.8094
H11	3.2536	2.1443	3.9224	1.0952	4.1136	2.5463	3.5385	1.7661	4.8094	4.4774		1.7560
H12	3.2536	2.1443	3.9224	1.0952	4.1136	2.5463	3.5385	1.7661	4.4774	4.8094	1.7560

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.733	C1	C2	H6	117.160
C1	C3	H7	112.943	C1	C3	H9	110.743
C1	C3	H10	110.743	C2	C1	C3	127.733
C2	C1	H5	117.160	C2	C4	H8	112.943
C2	C4	H11	110.743	C2	C4	H12	110.743
C3	C1	H5	115.107	C4	C2	H6	115.107
H7	C3	H9	107.784	H7	C3	H10	107.784
H8	C4	H11	107.784	H8	C4	H12	107.784
H9	C3	H10	106.574	H11	C4	H12	106.574

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

using model chemistry: B1B95/6-31+G**

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
1	C	0.023
2	C	0.023
3	C	-0.641
4	C	-0.641
5	H	0.138
6	H	0.138
7	H	0.149
8	H	0.149
9	H	0.166
10	H	0.166
11	H	0.166
12	H	0.166

<r²>	99.259
(<r²>)^1/2	9.963

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

using model chemistry: B1B95/6-31+G**

States and conformations

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