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	hartrees
Energy at 0K	-155.077940
Energy at 298.15K	-155.082981
Nuclear repulsion energy	102.426505

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3031	14.73
2	A'	3159	3015	3.07
3	A'	3156	3013	0.03
4	A'	3065	2926	24.78
5	A'	2106	2011	31.24
6	A'	1565	1494	4.36
7	A'	1524	1455	7.38
8	A'	1460	1394	4.71
9	A'	1403	1339	3.69
10	A'	1178	1125	0.64
11	A'	1126	1075	7.12
12	A'	921	879	78.33
13	A'	892	852	5.30
14	A'	583	556	6.86
15	A'	211	201	1.73
16	A"	3231	3085	3.34
17	A"	3122	2980	16.64
18	A"	1554	1484	10.58
19	A"	1103	1053	0.28
20	A"	1072	1023	0.71
21	A"	923	881	25.63
22	A"	552	527	7.86
23	A"	338	322	7.90
24	A"	168	160	0.92

Atom	x (Å)	y (Å)	z (Å)
C1	-0.693	1.817	0.000
C2	0.000	0.712	0.000
C3	0.689	-0.395	0.000
C4	0.076	-1.777	0.000
H5	-0.994	2.299	0.926
H6	-0.994	2.299	-0.926
H7	1.777	-0.340	0.000
H8	-1.015	-1.717	0.000
H9	0.396	-2.339	-0.885
H10	0.396	-2.339	0.885

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3038	2.6083	3.6756	1.0866	1.0866	3.2792	3.5486	4.3866	4.3866
C2	1.3038		1.3046	2.4909	2.0889	2.0889	2.0654	2.6328	3.2020	3.2020
C3	2.6083	1.3046		1.5119	3.3092	3.3092	1.0893	2.1562	2.1559	2.1559
C4	3.6756	2.4909	1.5119		4.3151	4.3151	2.2268	1.0922	1.0964	1.0964
H5	1.0866	2.0889	3.3092	4.3151		1.8517	3.9374	4.1215	5.1698	4.8423
H6	1.0866	2.0889	3.3092	4.3151	1.8517		3.9374	4.1215	4.8423	5.1698
H7	3.2792	2.0654	1.0893	2.2268	3.9374	3.9374		3.1126	2.5856	2.5856
H8	3.5486	2.6328	2.1562	1.0922	4.1215	4.1215	3.1126		1.7780	1.7780
H9	4.3866	3.2020	2.1559	1.0964	5.1698	4.8423	2.5856	1.7780		1.7707
H10	4.3866	3.2020	2.1559	1.0964	4.8423	5.1698	2.5856	1.7780	1.7707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.790	C2	C1	H5	121.560
C2	C1	H6	121.560	C2	C3	C4	124.193
C2	C3	H7	118.988	C3	C4	H8	110.755
C3	C4	H9	110.481	C3	C4	H10	110.481
C4	C3	H7	116.819	H5	C1	H6	116.880
H8	C4	H9	108.662	H8	C4	H10	108.662
H9	C4	H10	107.715

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

using model chemistry: mPW1PW91/3-21G

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
1	C	-0.536
2	C	0.146
3	C	-0.351
4	C	-0.663
5	H	0.235
6	H	0.235
7	H	0.240
8	H	0.234
9	H	0.230
10	H	0.230

	x	y	z	Total
	0.027	-0.397	0.000	0.398
CHELPG
AIM
ESP

<r²>	97.938
(<r²>)^1/2	9.896

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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