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	hartrees
Energy at 0K	-155.707677
Energy at 298.15K	-155.712713
HF Energy	-154.956902
Nuclear repulsion energy	102.851145

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3189	3024	7.47
2	A'	3183	3018	4.62
3	A'	3150	2986	9.88
4	A'	3072	2913	30.46
5	A'	2085	1977	29.31
6	A'	1538	1459	2.67
7	A'	1511	1432	6.65
8	A'	1438	1363	3.06
9	A'	1394	1322	7.29
10	A'	1171	1110	0.03
11	A'	1114	1056	3.13
12	A'	909	862	45.70
13	A'	895	848	7.13
14	A'	568	539	7.71
15	A'	207	196	1.26
16	A"	3245	3077	2.06
17	A"	3119	2957	18.30
18	A"	1518	1439	5.43
19	A"	1086	1030	1.76
20	A"	1044	990	0.76
21	A"	920	873	16.95
22	A"	553	525	3.78
23	A"	335	318	6.38
24	A"	175	166	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	-0.682	1.820	0.000
C2	0.000	0.709	0.000
C3	0.681	-0.401	0.000
C4	0.074	-1.773	0.000
H5	-0.981	2.291	0.922
H6	-0.981	2.291	-0.922
H7	1.758	-0.339	0.000
H8	-1.010	-1.716	0.000
H9	0.391	-2.331	-0.878
H10	0.391	-2.331	0.878

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3038	2.6066	3.6718	1.0777	1.0777	3.2587	3.5515	4.3771	4.3771
C2	1.3038		1.3028	2.4834	2.0775	2.0775	2.0470	2.6272	3.1889	3.1889
C3	2.6066	1.3028		1.4999	3.2960	3.2960	1.0790	2.1415	2.1398	2.1398
C4	3.6718	2.4834	1.4999		4.2990	4.2990	2.2119	1.0847	1.0876	1.0876
H5	1.0777	2.0775	3.2960	4.2990		1.8442	3.9083	4.1122	5.1470	4.8223
H6	1.0777	2.0775	3.2960	4.2990	1.8442		3.9083	4.1122	4.8223	5.1470
H7	3.2587	2.0470	1.0790	2.2119	3.9083	3.9083		3.0912	2.5703	2.5703
H8	3.5515	2.6272	2.1415	1.0847	4.1122	4.1122	3.0912		1.7638	1.7638
H9	4.3771	3.1889	2.1398	1.0876	5.1470	4.8223	2.5703	1.7638		1.7552
H10	4.3771	3.1889	2.1398	1.0876	4.8223	5.1470	2.5703	1.7638	1.7552

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.947	C2	C1	H5	121.173
C2	C1	H6	121.173	C2	C3	C4	124.610
C2	C3	H7	118.208	C3	C4	H8	110.882
C3	C4	H9	110.562	C3	C4	H10	110.562
C4	C3	H7	117.182	H5	C1	H6	117.647
H8	C4	H9	108.574	H8	C4	H10	108.574
H9	C4	H10	107.590

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

using model chemistry: CCSD=FULL/cc-pVTZ

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: CCSD=FULL/cc-pVTZ

States and conformations

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