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	hartrees
Energy at 0K	-155.124874
Energy at 298.15K	-155.129887
Nuclear repulsion energy	102.198947

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3034	20.16
2	A'	3130	3020	4.73
3	A'	3127	3017	0.02
4	A'	3042	2935	28.46
5	A'	2082	2009	27.47
6	A'	1564	1509	3.61
7	A'	1526	1472	5.32
8	A'	1458	1407	3.78
9	A'	1399	1350	3.92
10	A'	1169	1128	0.72
11	A'	1117	1077	6.05
12	A'	910	878	68.93
13	A'	877	846	4.16
14	A'	576	556	5.95
15	A'	210	202	1.32
16	A"	3195	3083	5.65
17	A"	3087	2979	21.13
18	A"	1554	1499	8.33
19	A"	1099	1061	0.13
20	A"	1069	1032	0.37
21	A"	916	884	21.73
22	A"	546	527	7.02
23	A"	333	321	6.34
24	A"	166	160	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	-0.691	1.823	0.000
C2	0.000	0.715	0.000
C3	0.688	-0.395	0.000
C4	0.075	-1.785	0.000
H5	-0.994	2.308	0.925
H6	-0.994	2.308	-0.925
H7	1.777	-0.344	0.000
H8	-1.017	-1.727	0.000
H9	0.397	-2.347	-0.886
H10	0.397	-2.347	0.886

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3055	2.6115	3.6879	1.0876	1.0876	3.2845	3.5647	4.3992	4.3992
C2	1.3055		1.3061	2.5010	2.0930	2.0930	2.0690	2.6454	3.2121	3.2121
C3	2.6115	1.3061		1.5191	3.3152	3.3152	1.0902	2.1635	2.1632	2.1632
C4	3.6879	2.5010	1.5191		4.3301	4.3301	2.2299	1.0931	1.0974	1.0974
H5	1.0876	2.0930	3.3152	4.3301		1.8501	3.9456	4.1401	5.1847	4.8583
H6	1.0876	2.0930	3.3152	4.3301	1.8501		3.9456	4.1401	4.8583	5.1847
H7	3.2845	2.0690	1.0902	2.2299	3.9456	3.9456		3.1173	2.5886	2.5886
H8	3.5647	2.6454	2.1635	1.0931	4.1401	4.1401	3.1173		1.7794	1.7794
H9	4.3992	3.2121	2.1632	1.0974	5.1847	4.8583	2.5886	1.7794		1.7717
H10	4.3992	3.2121	2.1632	1.0974	4.8583	5.1847	2.5886	1.7794	1.7717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.834	C2	C1	H5	121.730
C2	C1	H6	121.730	C2	C3	C4	124.398
C2	C3	H7	119.132	C3	C4	H8	110.785
C3	C4	H9	110.504	C3	C4	H10	110.504
C4	C3	H7	116.470	H5	C1	H6	116.540
H8	C4	H9	108.651	H8	C4	H10	108.651
H9	C4	H10	107.657

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

using model chemistry: B3LYP/3-21G

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	ESP
1	C	-0.490	-0.464
2	C	0.161	0.062
3	C	-0.319	-0.197
4	C	-0.587	-0.179
5	H	0.207	0.195
6	H	0.207	0.195
7	H	0.207	0.143
8	H	0.206	0.092
9	H	0.204	0.077
10	H	0.204	0.077

	x	y	z	Total
	0.037	-0.391	0.000	0.393
CHELPG
AIM
ESP	0.027	-0.353	0.000	0.354

	x	y	z
x	5.073	-2.690	0.000
y	-2.690	9.020	0.000
z	0.000	0.000	3.674

<r²>	98.446
(<r²>)^1/2	9.922

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

using model chemistry: B3LYP/3-21G

States and conformations

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