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	hartrees
Energy at 0K	-157.199187
Energy at 298.15K	-157.206807
Nuclear repulsion energy	117.443347

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3051	47.78
2	A	3156	3024	9.27
3	A	3046	2919	15.75
4	A	1757	1684	6.82
5	A	1469	1408	5.55
6	A	1395	1336	4.92
7	A	1289	1235	0.00
8	A	1020	977	0.58
9	A	882	846	0.84
10	A	281	270	0.00
11	A	3104	2974	0.00
12	A	1450	1389	0.00
13	A	1045	1002	0.00
14	A	996	955	0.00
15	A	395	378	0.00
16	A	104	100	0.00
17	A	3104	2974	35.30
18	A	1458	1397	13.00
19	A	1050	1006	4.91
20	A	688	659	40.82
21	A	116	111	1.08
22	A	3163	3031	16.78
23	A	3144	3013	4.02
24	A	3044	2917	43.07
25	A	1466	1404	2.40
26	A	1431	1371	13.67
27	A	1364	1308	0.83
28	A	1151	1103	0.08
29	A	993	952	17.92
30	A	568	544	6.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.669	0.663
C2	0.000	-0.669	0.663
C3	0.000	1.584	-0.521
C4	0.000	-1.584	-0.521
H5	0.000	1.167	1.636
H6	0.000	-1.167	1.636
H7	0.000	1.046	-1.475
H8	0.000	-1.046	-1.475
H9	-0.881	2.242	-0.504
H10	0.881	2.242	-0.504
H11	0.881	-2.242	-0.504
H12	-0.881	-2.242	-0.504

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3386	1.4961	2.5455	1.0933	2.0785	2.1706	2.7408	2.1472	2.1472	3.2575	3.2575
C2	1.3386		2.5455	1.4961	2.0785	1.0933	2.7408	2.1706	3.2575	3.2575	2.1472	2.1472
C3	1.4961	2.5455		3.1682	2.1971	3.4962	1.0951	2.7978	1.0998	1.0998	3.9259	3.9259
C4	2.5455	1.4961	3.1682		3.4962	2.1971	2.7978	1.0951	3.9259	3.9259	1.0998	1.0998
H5	1.0933	2.0785	2.1971	3.4962		2.3344	3.1134	3.8180	2.5518	2.5518	4.1203	4.1203
H6	2.0785	1.0933	3.4962	2.1971	2.3344		3.8180	3.1134	4.1203	4.1203	2.5518	2.5518
H7	2.1706	2.7408	1.0951	2.7978	3.1134	3.8180		2.0921	1.7744	1.7744	3.5394	3.5394
H8	2.7408	2.1706	2.7978	1.0951	3.8180	3.1134	2.0921		3.5394	3.5394	1.7744	1.7744
H9	2.1472	3.2575	1.0998	3.9259	2.5518	4.1203	1.7744	3.5394		1.7630	4.8172	4.4830
H10	2.1472	3.2575	1.0998	3.9259	2.5518	4.1203	1.7744	3.5394	1.7630		4.4830	4.8172
H11	3.2575	2.1472	3.9259	1.0998	4.1203	2.5518	3.5394	1.7744	4.8172	4.4830		1.7630
H12	3.2575	2.1472	3.9259	1.0998	4.1203	2.5518	3.5394	1.7744	4.4830	4.8172	1.7630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.695	C1	C2	H6	117.091
C1	C3	H7	112.877	C1	C3	H9	110.688
C1	C3	H10	110.688	C2	C1	C3	127.695
C2	C1	H5	117.091	C2	C4	H8	112.877
C2	C4	H11	110.688	C2	C4	H12	110.688
C3	C1	H5	115.214	C4	C2	H6	115.214
H7	C3	H9	107.888	H7	C3	H10	107.888
H8	C4	H11	107.888	H8	C4	H12	107.888
H9	C3	H10	106.551	H11	C4	H12	106.551

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.631
2	C	0.631
3	C	0.140
4	C	0.140
5	H	-0.552
6	H	-0.552
7	H	-0.252
8	H	-0.252
9	H	0.016
10	H	0.016
11	H	0.016
12	H	0.016

<r²>	99.393
(<r²>)^1/2	9.970

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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