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	hartrees
Energy at 0K	-157.022226
Energy at 298.15K	-157.029821
Nuclear repulsion energy	116.951963

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3073	3041	73.11
2	A	3050	3019	8.09
3	A	2957	2926	15.71
4	A	1692	1674	5.08
5	A	1464	1449	7.43
6	A	1381	1366	7.36
7	A	1262	1248	0.12
8	A	1000	990	0.63
9	A	857	848	0.54
10	A	279	276	0.01
11	A	2998	2967	0.00
12	A	1450	1435	0.00
13	A	1023	1013	0.00
14	A	961	951	0.00
15	A	383	379	0.00
16	A	138	137	0.00
17	A	2999	2967	51.18
18	A	1455	1440	16.50
19	A	1030	1020	1.52
20	A	669	662	45.81
21	A	124	122	1.09
22	A	3054	3022	26.97
23	A	3036	3004	1.76
24	A	2954	2923	48.21
25	A	1458	1443	5.67
26	A	1400	1386	12.21
27	A	1352	1338	1.17
28	A	1127	1115	0.66
29	A	968	957	18.98
30	A	554	549	7.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.672	0.664
C2	0.000	-0.672	0.664
C3	0.000	1.593	-0.521
C4	0.000	-1.593	-0.521
H5	0.000	1.173	1.641
H6	0.000	-1.173	1.641
H7	0.000	1.061	-1.483
H8	0.000	-1.061	-1.483
H9	-0.883	2.256	-0.507
H10	0.883	2.256	-0.507
H11	0.883	-2.256	-0.507
H12	-0.883	-2.256	-0.507

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3437	1.5009	2.5559	1.0978	2.0875	2.1824	2.7593	2.1587	2.1587	3.2745	3.2745
C2	1.3437		2.5559	1.5009	2.0875	1.0978	2.7593	2.1824	3.2745	3.2745	2.1587	2.1587
C3	1.5009	2.5559		3.1851	2.2024	3.5104	1.0992	2.8225	1.1041	1.1041	3.9483	3.9483
C4	2.5559	1.5009	3.1851		3.5104	2.2024	2.8225	1.0992	3.9483	3.9483	1.1041	1.1041
H5	1.0978	2.0875	2.2024	3.5104		2.3461	3.1261	3.8407	2.5623	2.5623	4.1413	4.1413
H6	2.0875	1.0978	3.5104	2.2024	2.3461		3.8407	3.1261	4.1413	4.1413	2.5623	2.5623
H7	2.1824	2.7593	1.0992	2.8225	3.1261	3.8407		2.1218	1.7775	1.7775	3.5682	3.5682
H8	2.7593	2.1824	2.8225	1.0992	3.8407	3.1261	2.1218		3.5682	3.5682	1.7775	1.7775
H9	2.1587	3.2745	1.1041	3.9483	2.5623	4.1413	1.7775	3.5682		1.7650	4.8446	4.5117
H10	2.1587	3.2745	1.1041	3.9483	2.5623	4.1413	1.7775	3.5682	1.7650		4.5117	4.8446
H11	3.2745	2.1587	3.9483	1.1041	4.1413	2.5623	3.5682	1.7775	4.8446	4.5117		1.7650
H12	3.2745	2.1587	3.9483	1.1041	4.1413	2.5623	3.5682	1.7775	4.5117	4.8446	1.7650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.839	C1	C2	H6	117.164
C1	C3	H7	113.234	C1	C3	H9	111.007
C1	C3	H10	111.007	C2	C1	C3	127.839
C2	C1	H5	117.164	C2	C4	H8	113.234
C2	C4	H11	111.007	C2	C4	H12	111.007
C3	C1	H5	114.997	C4	C2	H6	114.997
H7	C3	H9	107.561	H7	C3	H10	107.561
H8	C4	H11	107.561	H8	C4	H12	107.561
H9	C3	H10	106.132	H11	C4	H12	106.132

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

using model chemistry: PBEPBE/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	-0.169
2	C	-0.169
3	C	-0.680
4	C	-0.680
5	H	0.183
6	H	0.183
7	H	0.217
8	H	0.217
9	H	0.224
10	H	0.224
11	H	0.224
12	H	0.224

<r²>	100.280
(<r²>)^1/2	10.014

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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