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	hartrees
Energy at 0K	-156.038285
Energy at 298.15K	-156.043285
HF Energy	-156.038285
Nuclear repulsion energy	102.618026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	3017	18.91
2	A'	3114	3010	7.71
3	A'	3105	3001	0.56
4	A'	3020	2920	35.50
5	A'	2052	1984	44.12
6	A'	1506	1456	2.92
7	A'	1475	1426	8.75
8	A'	1410	1363	3.39
9	A'	1365	1319	7.70
10	A'	1151	1113	0.18
11	A'	1093	1057	2.81
12	A'	881	852	28.15
13	A'	876	846	27.54
14	A'	574	555	8.38
15	A'	212	205	1.31
16	A"	3182	3076	3.31
17	A"	3064	2962	20.51
18	A"	1485	1436	5.87
19	A"	1063	1028	0.76
20	A"	1025	991	0.34
21	A"	898	868	17.30
22	A"	542	524	4.19
23	A"	340	329	7.05
24	A"	168	162	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	-0.678	1.824	0.000
C2	0.000	0.713	0.000
C3	0.675	-0.400	0.000
C4	0.071	-1.779	0.000
H5	-0.971	2.308	0.924
H6	-0.971	2.308	-0.924
H7	1.760	-0.339	0.000
H8	-1.016	-1.735	0.000
H9	0.393	-2.343	-0.879
H10	0.393	-2.343	0.879

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3015	2.6032	3.6805	1.0839	1.0839	3.2590	3.5756	4.3914	4.3914
C2	1.3015		1.3017	2.4934	2.0837	2.0837	2.0505	2.6508	3.2040	3.2040
C3	2.6032	1.3017		1.5057	3.3012	3.3012	1.0869	2.1548	2.1510	2.1510
C4	3.6805	2.4934	1.5057		4.3183	4.3183	2.2198	1.0883	1.0925	1.0925
H5	1.0839	2.0837	3.3012	4.3183		1.8487	3.9142	4.1479	5.1716	4.8473
H6	1.0839	2.0837	3.3012	4.3183	1.8487		3.9142	4.1479	4.8473	5.1716
H7	3.2590	2.0505	1.0869	2.2198	3.9142	3.9142		3.1078	2.5801	2.5801
H8	3.5756	2.6508	2.1548	1.0883	4.1479	4.1479	3.1078		1.7687	1.7687
H9	4.3914	3.2040	2.1510	1.0925	5.1716	4.8473	2.5801	1.7687		1.7574
H10	4.3914	3.2040	2.1510	1.0925	4.8473	5.1716	2.5801	1.7687	1.7574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.864	C2	C1	H5	121.481
C2	C1	H6	121.481	C2	C3	C4	125.125
C2	C3	H7	118.010	C3	C4	H8	111.321
C3	C4	H9	110.755	C3	C4	H10	110.755
C4	C3	H7	116.865	H5	C1	H6	117.038
H8	C4	H9	108.391	H8	C4	H10	108.391
H9	C4	H10	107.085

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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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Number	Element	Mulliken
1	C	-0.349
2	C	0.065
3	C	-0.128
4	C	-0.257
5	H	0.121
6	H	0.121
7	H	0.127
8	H	0.101
9	H	0.099
10	H	0.099

	x	y	z	Total
	0.061	-0.431	0.000	0.436
CHELPG
AIM
ESP

	x	y	z
x	6.503	-2.384	-0.001
y	-2.384	10.702	0.001
z	-0.001	0.001	5.057

<r²>	98.323
(<r²>)^1/2	9.916

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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