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	hartrees
Energy at 0K	-155.535531
Energy at 298.15K	-155.540541
HF Energy	-154.919167
Nuclear repulsion energy	102.487136

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	3040	9.89
2	A'	3204	3026	1.31
3	A'	3198	3020	0.69
4	A'	3101	2929	20.47
5	A'	2074	1959	13.65
6	A'	1530	1445	3.03
7	A'	1488	1405	4.07
8	A'	1425	1346	3.07
9	A'	1373	1296	5.55
10	A'	1162	1097	0.14
11	A'	1101	1040	3.29
12	A'	894	844	4.94
13	A'	876	827	45.51
14	A'	575	543	5.95
15	A'	209	197	0.74
16	A"	3287	3105	0.60
17	A"	3179	3003	11.49
18	A"	1514	1430	5.21
19	A"	1070	1010	0.24
20	A"	1029	972	0.15
21	A"	910	859	14.37
22	A"	542	512	4.62
23	A"	349	330	4.92
24	A"	172	163	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	-0.701	1.817	0.000
C2	0.000	0.713	0.000
C3	0.691	-0.398	0.000
C4	0.083	-1.775	0.000
H5	-1.005	2.292	0.926
H6	-1.005	2.292	-0.926
H7	1.777	-0.333	0.000
H8	-1.005	-1.720	0.000
H9	0.402	-2.337	-0.881
H10	0.402	-2.337	0.881

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3083	2.6165	3.6770	1.0840	1.0840	3.2811	3.5502	4.3878	4.3878
C2	1.3083		1.3082	2.4893	2.0886	2.0886	2.0617	2.6323	3.1999	3.1999
C3	2.6165	1.3082		1.5055	3.3123	3.3123	1.0874	2.1506	2.1492	2.1492
C4	3.6770	2.4893	1.5055		4.3109	4.3109	2.2242	1.0896	1.0924	1.0924
H5	1.0840	2.0886	3.3123	4.3109		1.8518	3.9357	4.1175	5.1648	4.8388
H6	1.0840	2.0886	3.3123	4.3109	1.8518		3.9357	4.1175	4.8388	5.1648
H7	3.2811	2.0617	1.0874	2.2242	3.9357	3.9357		3.1082	2.5842	2.5842
H8	3.5502	2.6323	2.1506	1.0896	4.1175	4.1175	3.1082		1.7715	1.7715
H9	4.3878	3.1999	2.1492	1.0924	5.1648	4.8388	2.5842	1.7715		1.7611
H10	4.3878	3.1999	2.1492	1.0924	4.8388	5.1648	2.5842	1.7715	1.7611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.465	C2	C1	H5	121.338
C2	C1	H6	121.338	C2	C3	C4	124.287
C2	C3	H7	118.485	C3	C4	H8	110.922
C3	C4	H9	110.635	C3	C4	H10	110.635
C4	C3	H7	117.228	H5	C1	H6	117.324
H8	C4	H9	108.560	H8	C4	H10	108.560
H9	C4	H10	107.423

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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