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	hartrees
Energy at 0K	-155.929726
Energy at 298.15K	-155.934736
Nuclear repulsion energy	102.416360

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3017	21.94
2	A'	3172	3008	6.47
3	A'	3166	3002	0.42
4	A'	3069	2910	34.64
5	A'	2104	1995	33.03
6	A'	1537	1457	2.63
7	A'	1503	1425	6.58
8	A'	1436	1362	2.56
9	A'	1387	1315	7.58
10	A'	1174	1113	0.10
11	A'	1111	1053	3.43
12	A'	899	852	5.46
13	A'	877	831	58.71
14	A'	583	553	5.71
15	A'	214	203	0.86
16	A"	3247	3079	4.48
17	A"	3130	2968	20.84
18	A"	1516	1437	6.95
19	A"	1073	1018	0.10
20	A"	1037	984	0.01
21	A"	907	860	17.77
22	A"	545	516	5.29
23	A"	355	336	5.44
24	A"	171	162	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	-0.683	1.826	0.000
C2	0.000	0.713	0.000
C3	0.680	-0.403	0.000
C4	0.073	-1.779	0.000
H5	-0.980	2.311	0.927
H6	-0.980	2.311	-0.927
H7	1.768	-0.344	0.000
H8	-1.017	-1.730	0.000
H9	0.394	-2.345	-0.882
H10	0.394	-2.345	0.882

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3056	2.6124	3.6828	1.0871	1.0871	3.2734	3.5711	4.3966	4.3966
C2	1.3056		1.3068	2.4928	2.0907	2.0907	2.0599	2.6461	3.2066	3.2066
C3	2.6124	1.3068		1.5035	3.3132	3.3132	1.0900	2.1543	2.1516	2.1516
C4	3.6828	2.4928	1.5035		4.3232	4.3232	2.2210	1.0917	1.0957	1.0957
H5	1.0871	2.0907	3.3132	4.3232		1.8532	3.9314	4.1455	5.1798	4.8541
H6	1.0871	2.0907	3.3132	4.3232	1.8532		3.9314	4.1455	4.8541	5.1798
H7	3.2734	2.0599	1.0900	2.2210	3.9314	3.9314		3.1115	2.5829	2.5829
H8	3.5711	2.6461	2.1543	1.0917	4.1455	4.1455	3.1115		1.7740	1.7740
H9	4.3966	3.2066	2.1516	1.0957	5.1798	4.8541	2.5829	1.7740		1.7632
H10	4.3966	3.2066	2.1516	1.0957	4.8541	5.1798	2.5829	1.7740	1.7632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.803	C2	C1	H5	121.535
C2	C1	H6	121.535	C2	C3	C4	124.853
C2	C3	H7	118.225	C3	C4	H8	111.228
C3	C4	H9	110.774	C3	C4	H10	110.774
C4	C3	H7	116.922	H5	C1	H6	116.929
H8	C4	H9	108.392	H8	C4	H10	108.392
H9	C4	H10	107.144

All results from a given calculation for CH₂CCHCH₃ (1,2-Butadiene)

using model chemistry: mPW1PW91/6-31G*

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	-0.577
2	C	0.320
3	C	-0.325
4	C	-0.546
5	H	0.190
6	H	0.190
7	H	0.186
8	H	0.191
9	H	0.185
10	H	0.185

	x	y	z	Total
	0.058	-0.404	0.000	0.408
CHELPG
AIM
ESP

<r²>	98.047
(<r²>)^1/2	9.902

All results from a given calculation for CH2CCHCH3 (1,2-Butadiene)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for CH₂CCHCH₃ (1,2-Butadiene)