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	hartrees
Energy at 0K	-155.448494
Energy at 298.15K	-155.453443
HF Energy	-154.897660
Nuclear repulsion energy	101.908887

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3019	21.69
2	A'	3167	3016	7.03
3	A'	3154	3003	6.14
4	A'	3062	2916	32.17
5	A'	2079	1979	15.06
6	A'	1551	1477	2.60
7	A'	1519	1446	3.39
8	A'	1463	1393	2.79
9	A'	1405	1338	6.06
10	A'	1175	1119	0.05
11	A'	1124	1070	3.42
12	A'	901	858	4.45
13	A'	882	840	50.01
14	A'	568	540	5.20
15	A'	209	199	0.74
16	A"	3242	3088	6.88
17	A"	3124	2975	24.51
18	A"	1534	1461	5.39
19	A"	1094	1041	0.63
20	A"	1052	1002	0.08
21	A"	904	861	15.99
22	A"	540	514	4.78
23	A"	332	316	4.67
24	A"	154	147	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	-0.686	1.840	0.000
C2	0.000	0.715	0.000
C3	0.687	-0.409	0.000
C4	0.072	-1.790	0.000
H5	-0.985	2.327	0.928
H6	-0.985	2.327	-0.928
H7	1.778	-0.356	0.000
H8	-1.022	-1.729	0.000
H9	0.389	-2.356	-0.886
H10	0.389	-2.356	0.886

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3177	2.6352	3.7083	1.0896	1.0896	3.3011	3.5854	4.4217	4.4217
C2	1.3177		1.3175	2.5060	2.1042	2.1042	2.0760	2.6496	3.2203	3.2203
C3	2.6352	1.3175		1.5111	3.3376	3.3376	1.0929	2.1590	2.1596	2.1596
C4	3.7083	2.5060	1.5111		4.3501	4.3501	2.2285	1.0954	1.0982	1.0982
H5	1.0896	2.1042	3.3376	4.3501		1.8563	3.9613	4.1612	5.2065	4.8806
H6	1.0896	2.1042	3.3376	4.3501	1.8563		3.9613	4.1612	4.8806	5.2065
H7	3.3011	2.0760	1.0929	2.2285	3.9613	3.9613		3.1186	2.5912	2.5912
H8	3.5854	2.6496	2.1590	1.0954	4.1612	4.1612	3.1186		1.7799	1.7799
H9	4.4217	3.2203	2.1596	1.0982	5.2065	4.8806	2.5912	1.7799		1.7713
H10	4.4217	3.2203	2.1596	1.0982	4.8806	5.2065	2.5912	1.7799	1.7713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.977	C2	C1	H5	121.588
C2	C1	H6	121.588	C2	C3	C4	124.597
C2	C3	H7	118.624	C3	C4	H8	110.842
C3	C4	H9	110.724	C3	C4	H10	110.724
C4	C3	H7	116.779	H5	C1	H6	116.824
H8	C4	H9	108.470	H8	C4	H10	108.470
H9	C4	H10	107.504

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

using model chemistry: QCISD/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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All results from a given calculation for CH2CCHCH3 (1,2-Butadiene)

using model chemistry: QCISD/6-31G*

States and conformations

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