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	hartrees
Energy at 0K	-155.960945
Energy at 298.15K	-155.965935
Nuclear repulsion energy	102.632414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3015	26.70
2	A'	3143	3000	6.35
3	A'	3141	2997	2.77
4	A'	3051	2912	38.96
5	A'	2087	1991	39.47
6	A'	1524	1455	3.88
7	A'	1487	1419	9.81
8	A'	1422	1357	3.39
9	A'	1373	1311	6.66
10	A'	1164	1111	0.18
11	A'	1103	1053	3.26
12	A'	892	852	5.61
13	A'	867	828	58.64
14	A'	576	550	8.17
15	A'	211	201	1.50
16	A"	3218	3071	5.25
17	A"	3108	2966	24.53
18	A"	1504	1436	8.91
19	A"	1067	1019	0.29
20	A"	1030	983	0.01
21	A"	903	862	19.61
22	A"	542	518	5.31
23	A"	343	327	8.04
24	A"	167	159	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	-0.682	1.821	0.000
C2	0.000	0.712	0.000
C3	0.678	-0.401	0.000
C4	0.074	-1.775	0.000
H5	-0.978	2.304	0.926
H6	-0.978	2.304	-0.926
H7	1.765	-0.337	0.000
H8	-1.015	-1.730	0.000
H9	0.394	-2.341	-0.880
H10	0.394	-2.341	0.880

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3022	2.6049	3.6746	1.0859	1.0859	3.2630	3.5667	4.3876	4.3876
C2	1.3022		1.3027	2.4879	2.0859	2.0859	2.0533	2.6446	3.2011	3.2011
C3	2.6049	1.3027		1.5014	3.3042	3.3042	1.0890	2.1527	2.1490	2.1490
C4	3.6746	2.4879	1.5014		4.3135	4.3135	2.2200	1.0897	1.0937	1.0937
H5	1.0859	2.0859	3.3042	4.3135		1.8525	3.9194	4.1398	5.1693	4.8438
H6	1.0859	2.0859	3.3042	4.3135	1.8525		3.9194	4.1398	4.8438	5.1693
H7	3.2630	2.0533	1.0890	2.2200	3.9194	3.9194		3.1097	2.5823	2.5823
H8	3.5667	2.6446	2.1527	1.0897	4.1398	4.1398	3.1097		1.7696	1.7696
H9	4.3876	3.2011	2.1490	1.0937	5.1693	4.8438	2.5823	1.7696		1.7591
H10	4.3876	3.2011	2.1490	1.0937	4.8438	5.1693	2.5823	1.7696	1.7591

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.763	C2	C1	H5	121.465
C2	C1	H6	121.465	C2	C3	C4	124.909
C2	C3	H7	118.021	C3	C4	H8	111.376
C3	C4	H9	110.836	C3	C4	H10	110.836
C4	C3	H7	117.069	H5	C1	H6	117.069
H8	C4	H9	108.285	H8	C4	H10	108.285
H9	C4	H10	107.070

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

using model chemistry: mPW1PW91/6-311G*

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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Number	Element	Mulliken
1	C	-0.554
2	C	0.144
3	C	-0.311
4	C	-0.676
5	H	0.235
6	H	0.235
7	H	0.224
8	H	0.237
9	H	0.232
10	H	0.232

	x	y	z	Total
	0.056	-0.398	0.000	0.402
CHELPG
AIM
ESP

<r²>	97.963
(<r²>)^1/2	9.898

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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