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	hartrees
Energy at 0K	-157.224351
Energy at 298.15K	-157.232067
Nuclear repulsion energy	117.793166

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3172	3034	55.68
2	A	3146	3010	9.72
3	A	3045	2913	13.68
4	A	1759	1683	4.72
5	A	1496	1432	7.25
6	A	1417	1356	6.28
7	A	1295	1239	0.11
8	A	1029	984	0.76
9	A	883	845	0.62
10	A	288	276	0.01
11	A	3094	2960	0.00
12	A	1481	1417	0.00
13	A	1063	1017	0.00
14	A	1013	969	0.00
15	A	399	382	0.00
16	A	136	130	0.00
17	A	3094	2960	44.06
18	A	1487	1422	15.25
19	A	1063	1017	2.65
20	A	701	670	44.20
21	A	124	118	1.07
22	A	3151	3014	19.22
23	A	3133	2997	3.37
24	A	3042	2911	42.42
25	A	1490	1425	4.84
26	A	1443	1381	11.23
27	A	1387	1327	0.96
28	A	1160	1110	0.34
29	A	994	951	18.21
30	A	570	545	7.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.666	0.662
C2	0.000	-0.666	0.662
C3	0.000	1.581	-0.520
C4	0.000	-1.581	-0.520
H5	0.000	1.163	1.629
H6	0.000	-1.163	1.629
H7	0.000	1.047	-1.471
H8	0.000	-1.047	-1.471
H9	-0.877	2.235	-0.504
H10	0.877	2.235	-0.504
H11	0.877	-2.235	-0.504
H12	-0.877	-2.235	-0.504

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3321	1.4947	2.5388	1.0876	2.0690	2.1664	2.7356	2.1427	2.1427	3.2475	3.2475
C2	1.3321		2.5388	1.4947	2.0690	1.0876	2.7356	2.1664	3.2475	3.2475	2.1427	2.1427
C3	1.4947	2.5388		3.1615	2.1900	3.4854	1.0899	2.7946	1.0946	1.0946	3.9156	3.9156
C4	2.5388	1.4947	3.1615		3.4854	2.1900	2.7946	1.0899	3.9156	3.9156	1.0946	1.0946
H5	1.0876	2.0690	2.1900	3.4854		2.3255	3.1023	3.8073	2.5438	2.5438	4.1070	4.1070
H6	2.0690	1.0876	3.4854	2.1900	2.3255		3.8073	3.1023	4.1070	4.1070	2.5438	2.5438
H7	2.1664	2.7356	1.0899	2.7946	3.1023	3.8073		2.0945	1.7652	1.7652	3.5327	3.5327
H8	2.7356	2.1664	2.7946	1.0899	3.8073	3.1023	2.0945		3.5327	3.5327	1.7652	1.7652
H9	2.1427	3.2475	1.0946	3.9156	2.5438	4.1070	1.7652	3.5327		1.7545	4.8026	4.4706
H10	2.1427	3.2475	1.0946	3.9156	2.5438	4.1070	1.7652	3.5327	1.7545		4.4706	4.8026
H11	3.2475	2.1427	3.9156	1.0946	4.1070	2.5438	3.5327	1.7652	4.8026	4.4706		1.7545
H12	3.2475	2.1427	3.9156	1.0946	4.1070	2.5438	3.5327	1.7652	4.4706	4.8026	1.7545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.731	C1	C2	H6	117.173
C1	C3	H7	112.963	C1	C3	H9	110.736
C1	C3	H10	110.736	C2	C1	C3	127.731
C2	C1	H5	117.173	C2	C4	H8	112.963
C2	C4	H11	110.736	C2	C4	H12	110.736
C3	C1	H5	115.097	C4	C2	H6	115.097
H7	C3	H9	107.804	H7	C3	H10	107.804
H8	C4	H11	107.804	H8	C4	H12	107.804
H9	C3	H10	106.526	H11	C4	H12	106.526

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	-0.168
2	C	-0.168
3	C	-0.315
4	C	-0.315
5	H	0.107
6	H	0.107
7	H	0.116
8	H	0.116
9	H	0.130
10	H	0.130
11	H	0.130
12	H	0.130

<r²>	98.801
(<r²>)^1/2	9.940

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)-)