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	hartrees
Energy at 0K	-157.211056
Energy at 298.15K	-157.218761
Nuclear repulsion energy	117.744597

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3172	3027	68.40
2	A	3148	3004	9.45
3	A	3048	2909	15.05
4	A	1765	1684	4.66
5	A	1515	1446	8.17
6	A	1434	1368	7.31
7	A	1305	1245	0.12
8	A	1036	989	0.60
9	A	884	844	0.66
10	A	287	274	0.00
11	A	3095	2954	0.00
12	A	1502	1433	0.00
13	A	1069	1020	0.00
14	A	1011	965	0.00
15	A	398	380	0.00
16	A	134	128	0.00
17	A	3095	2954	52.56
18	A	1507	1438	17.08
19	A	1071	1023	2.55
20	A	700	668	47.66
21	A	123	118	0.98
22	A	3151	3007	25.95
23	A	3133	2990	3.18
24	A	3046	2907	48.03
25	A	1509	1440	6.18
26	A	1455	1389	10.59
27	A	1402	1338	1.43
28	A	1168	1115	0.54
29	A	997	952	16.98
30	A	571	545	7.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.666	0.661
C2	0.000	-0.666	0.661
C3	0.000	1.583	-0.519
C4	0.000	-1.583	-0.519
H5	0.000	1.163	1.629
H6	0.000	-1.163	1.629
H7	0.000	1.056	-1.473
H8	0.000	-1.056	-1.473
H9	-0.876	2.239	-0.503
H10	0.876	2.239	-0.503
H11	0.876	-2.239	-0.503
H12	-0.876	-2.239	-0.503

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3321	1.4944	2.5401	1.0884	2.0693	2.1687	2.7416	2.1438	2.1438	3.2498	3.2498
C2	1.3321		2.5401	1.4944	2.0693	1.0884	2.7416	2.1687	3.2498	3.2498	2.1438	2.1438
C3	1.4944	2.5401		3.1670	2.1891	3.4865	1.0899	2.8065	1.0946	1.0946	3.9218	3.9218
C4	2.5401	1.4944	3.1670		3.4865	2.1891	2.8065	1.0899	3.9218	3.9218	1.0946	1.0946
H5	1.0884	2.0693	2.1891	3.4865		2.3252	3.1038	3.8136	2.5440	2.5440	4.1091	4.1091
H6	2.0693	1.0884	3.4865	2.1891	2.3252		3.8136	3.1038	4.1091	4.1091	2.5440	2.5440
H7	2.1687	2.7416	1.0899	2.8065	3.1038	3.8136		2.1119	1.7632	1.7632	3.5450	3.5450
H8	2.7416	2.1687	2.8065	1.0899	3.8136	3.1038	2.1119		3.5450	3.5450	1.7632	1.7632
H9	2.1438	3.2498	1.0946	3.9218	2.5440	4.1091	1.7632	3.5450		1.7528	4.8091	4.4782
H10	2.1438	3.2498	1.0946	3.9218	2.5440	4.1091	1.7632	3.5450	1.7528		4.4782	4.8091
H11	3.2498	2.1438	3.9218	1.0946	4.1091	2.5440	3.5450	1.7632	4.8091	4.4782		1.7528
H12	3.2498	2.1438	3.9218	1.0946	4.1091	2.5440	3.5450	1.7632	4.4782	4.8091	1.7528

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.874	C1	C2	H6	117.143
C1	C3	H7	113.178	C1	C3	H9	110.849
C1	C3	H10	110.849	C2	C1	C3	127.874
C2	C1	H5	117.143	C2	C4	H8	113.178
C2	C4	H11	110.849	C2	C4	H12	110.849
C3	C1	H5	114.984	C4	C2	H6	114.984
H7	C3	H9	107.636	H7	C3	H10	107.636
H8	C4	H11	107.636	H8	C4	H12	107.636
H9	C3	H10	106.385	H11	C4	H12	106.385

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

using model chemistry: mPW1PW91/6-311G*

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	-0.190
2	C	-0.190
3	C	-0.692
4	C	-0.692
5	H	0.196
6	H	0.196
7	H	0.225
8	H	0.225
9	H	0.230
10	H	0.230
11	H	0.230
12	H	0.230

<r²>	99.018
(<r²>)^1/2	9.951

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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