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	hartrees
Energy at 0K	-154.899383
Energy at 298.15K	-154.904624
HF Energy	-154.899383
Nuclear repulsion energy	102.966984

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3328	2990	18.33
2	A'	3322	2985	10.43
3	A'	3291	2957	17.26
4	A'	3201	2876	50.41
5	A'	2227	2001	49.88
6	A'	1650	1482	1.91
7	A'	1621	1457	2.87
8	A'	1563	1405	4.30
9	A'	1493	1341	14.80
10	A'	1239	1113	0.03
11	A'	1197	1076	3.21
12	A'	1002	900	58.05
13	A'	943	848	2.53
14	A'	623	560	7.36
15	A'	232	209	0.77
16	A"	3398	3053	8.16
17	A"	3251	2921	37.91
18	A"	1629	1463	4.72
19	A"	1174	1055	2.21
20	A"	1128	1014	0.50
21	A"	987	887	17.02
22	A"	592	532	3.70
23	A"	378	340	6.12
24	A"	178	160	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	-0.680	1.815	0.000
C2	0.000	0.711	0.000
C3	0.678	-0.394	0.000
C4	0.072	-1.775	0.000
H5	-0.972	2.292	0.920
H6	-0.972	2.292	-0.920
H7	1.755	-0.329	0.000
H8	-1.010	-1.728	0.000
H9	0.390	-2.334	-0.875
H10	0.390	-2.334	0.875

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2969	2.5937	3.6686	1.0762	1.0762	3.2444	3.5587	4.3738	4.3738
C2	1.2969		1.2967	2.4874	2.0713	2.0713	2.0398	2.6398	3.1924	3.1924
C3	2.5937	1.2967		1.5083	3.2841	3.2841	1.0787	2.1513	2.1475	2.1475
C4	3.6686	2.4874	1.5083		4.2988	4.2988	2.2192	1.0828	1.0862	1.0862
H5	1.0762	2.0713	3.2841	4.2988		1.8392	3.8925	4.1240	5.1458	4.8228
H6	1.0762	2.0713	3.2841	4.2988	1.8392		3.8925	4.1240	4.8228	5.1458
H7	3.2444	2.0398	1.0787	2.2192	3.8925	3.8925		3.0986	2.5785	2.5785
H8	3.5587	2.6398	2.1513	1.0828	4.1240	4.1240	3.0986		1.7592	1.7592
H9	4.3738	3.1924	2.1475	1.0862	5.1458	4.8228	2.5785	1.7592		1.7506
H10	4.3738	3.1924	2.1475	1.0862	4.8228	5.1458	2.5785	1.7592	1.7506

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.907	C2	C1	H5	121.298
C2	C1	H6	121.298	C2	C3	C4	124.772
C2	C3	H7	118.050	C3	C4	H8	111.193
C3	C4	H9	110.678	C3	C4	H10	110.678
C4	C3	H7	117.178	H5	C1	H6	117.404
H8	C4	H9	108.394	H8	C4	H10	108.394
H9	C4	H10	107.380

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

using model chemistry: HF/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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Number	Element	Mulliken
1	C	-0.516
2	C	0.186
3	C	-0.289
4	C	-0.500
5	H	0.195
6	H	0.195
7	H	0.200
8	H	0.184
9	H	0.173
10	H	0.173

	x	y	Total
	0.068	-0.356	0.363
CHELPG	0.080	-0.303	0.313
AIM	0.057	0.104	0.119
ESP	0.050	-0.312	0.316

	x	y	z
x	5.362	-2.745	-0.001
y	-2.745	9.358	0.001
z	-0.001	0.001	3.973

<r²>	97.593
(<r²>)^1/2	9.879

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

using model chemistry: HF/6-31G*

States and conformations

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