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	hartrees
Energy at 0K	-155.516440
Energy at 298.15K	-155.521397
HF Energy	-154.914488
Nuclear repulsion energy	102.316813

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	3023	16.08
2	A'	3237	3016	5.32
3	A'	3227	3006	6.52
4	A'	3126	2913	33.54
5	A'	2094	1950	25.74
6	A'	1560	1454	3.23
7	A'	1534	1429	4.77
8	A'	1469	1368	3.06
9	A'	1411	1314	8.10
10	A'	1181	1101	0.05
11	A'	1127	1050	3.01
12	A'	906	844	4.88
13	A'	884	823	56.91
14	A'	570	531	9.40
15	A'	208	194	1.91
16	A"	3323	3096	3.24
17	A"	3197	2979	19.98
18	A"	1534	1429	5.78
19	A"	1092	1017	2.62
20	A"	1054	981	0.51
21	A"	911	849	19.01
22	A"	540	503	5.30
23	A"	322	300	9.38
24	A"	150	139	0.48

Atom	x (Å)	y (Å)	z (Å)
C1	-0.671	1.841	0.000
C2	0.000	0.711	0.000
C3	0.681	-0.412	0.000
C4	0.061	-1.786	0.000
H5	-0.958	2.324	0.923
H6	-0.958	2.324	-0.923
H7	1.764	-0.358	0.000
H8	-1.023	-1.721	0.000
H9	0.374	-2.348	-0.879
H10	0.374	-2.348	0.879

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3140	2.6275	3.7003	1.0806	1.0806	3.2809	3.5790	4.4061	4.4061
C2	1.3140		1.3135	2.4980	2.0910	2.0910	2.0626	2.6384	3.2050	3.2050
C3	2.6275	1.3135		1.5074	3.3206	3.3206	1.0840	2.1489	2.1484	2.1484
C4	3.7003	2.4980	1.5074		4.3344	4.3344	2.2219	1.0867	1.0894	1.0894
H5	1.0806	2.0910	3.3206	4.3344		1.8454	3.9316	4.1493	5.1821	4.8589
H6	1.0806	2.0910	3.3206	4.3344	1.8454		3.9316	4.1493	4.8589	5.1821
H7	3.2809	2.0626	1.0840	2.2219	3.9316	3.9316		3.1023	2.5813	2.5813
H8	3.5790	2.6384	2.1489	1.0867	4.1493	4.1493	3.1023		1.7664	1.7664
H9	4.4061	3.2050	2.1484	1.0894	5.1821	4.8589	2.5813	1.7664		1.7584
H10	4.4061	3.2050	2.1484	1.0894	4.8589	5.1821	2.5813	1.7664	1.7584

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.474	C2	C1	H5	121.363
C2	C1	H6	121.363	C2	C3	C4	124.494
C2	C3	H7	118.391	C3	C4	H8	110.819
C3	C4	H9	110.620	C3	C4	H10	110.620
C4	C3	H7	117.116	H5	C1	H6	117.275
H8	C4	H9	108.530	H8	C4	H10	108.530
H9	C4	H10	107.625

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

using model chemistry: MP3=FULL/6-31+G**

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: MP3=FULL/6-31+G**

States and conformations

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