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	hartrees
Energy at 0K	-155.645090
Energy at 298.15K	-155.650090
HF Energy	-154.956305
Nuclear repulsion energy	102.416749

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3029	10.50
2	A'	3158	3017	4.00
3	A'	3144	3004	9.04
4	A'	3052	2916	31.14
5	A'	2063	1971	28.06
6	A'	1526	1458	2.69
7	A'	1497	1430	5.96
8	A'	1429	1366	3.30
9	A'	1381	1320	7.77
10	A'	1158	1107	0.02
11	A'	1106	1057	3.23
12	A'	892	852	19.11
13	A'	883	844	33.01
14	A'	566	541	7.72
15	A'	208	198	1.24
16	A"	3238	3094	2.39
17	A"	3111	2973	19.33
18	A"	1506	1439	5.19
19	A"	1076	1028	1.54
20	A"	1035	989	0.91
21	A"	902	862	16.55
22	A"	542	518	4.10
23	A"	335	320	6.62
24	A"	169	161	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	-0.691	1.826	0.000
C2	0.000	0.713	0.000
C3	0.686	-0.402	0.000
C4	0.076	-1.780	0.000
H5	-0.988	2.302	0.926
H6	-0.988	2.302	-0.926
H7	1.769	-0.337	0.000
H8	-1.011	-1.725	0.000
H9	0.395	-2.341	-0.880
H10	0.395	-2.341	0.880

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3099	2.6189	3.6867	1.0823	1.0823	3.2756	3.5654	4.3951	4.3951
C2	1.3099		1.3090	2.4945	2.0874	2.0874	2.0571	2.6396	3.2030	3.2030
C3	2.6189	1.3090		1.5071	3.3120	3.3120	1.0848	2.1517	2.1494	2.1494
C4	3.6867	2.4945	1.5071		4.3191	4.3191	2.2242	1.0884	1.0913	1.0913
H5	1.0823	2.0874	3.3120	4.3191		1.8511	3.9269	4.1326	5.1704	4.8451
H6	1.0823	2.0874	3.3120	4.3191	1.8511		3.9269	4.1326	4.8451	5.1704
H7	3.2756	2.0571	1.0848	2.2242	3.9269	3.9269		3.1069	2.5841	2.5841
H8	3.5654	2.6396	2.1517	1.0884	4.1326	4.1326	3.1069		1.7693	1.7693
H9	4.3951	3.2030	2.1494	1.0913	5.1704	4.8451	2.5841	1.7693		1.7603
H10	4.3951	3.2030	2.1494	1.0913	4.8451	5.1704	2.5841	1.7693	1.7603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.744	C2	C1	H5	121.227
C2	C1	H6	121.227	C2	C3	C4	124.546
C2	C3	H7	118.175	C3	C4	H8	110.965
C3	C4	H9	110.603	C3	C4	H10	110.603
C4	C3	H7	117.279	H5	C1	H6	117.545
H8	C4	H9	108.525	H8	C4	H10	108.525
H9	C4	H10	107.515

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

using model chemistry: QCISD/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: QCISD/cc-pVTZ

States and conformations

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