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	hartrees
Energy at 0K	-155.692289
Energy at 298.15K	-155.697298
HF Energy	-154.958114
Nuclear repulsion energy	102.854720

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3029	7.33
2	A'	3180	3025	1.92
3	A'	3168	3014	3.92
4	A'	3077	2927	26.34
5	A'	2054	1954	29.21
6	A'	1528	1454	4.58
7	A'	1487	1415	6.23
8	A'	1422	1353	3.42
9	A'	1369	1302	6.81
10	A'	1158	1102	0.05
11	A'	1102	1048	3.15
12	A'	894	850	19.08
13	A'	888	844	33.95
14	A'	565	538	9.09
15	A'	206	196	1.56
16	A"	3251	3093	0.31
17	A"	3142	2989	10.98
18	A"	1512	1438	5.91
19	A"	1074	1022	1.30
20	A"	1035	984	1.05
21	A"	909	865	17.33
22	A"	539	513	4.94
23	A"	346	329	7.95
24	A"	169	160	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	-0.685	1.818	0.000
C2	0.000	0.707	0.000
C3	0.683	-0.403	0.000
C4	0.073	-1.770	0.000
H5	-0.979	2.293	0.924
H6	-0.979	2.293	-0.924
H7	1.764	-0.339	0.000
H8	-1.011	-1.707	0.000
H9	0.390	-2.327	-0.879
H10	0.390	-2.327	0.879

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3052	2.6089	3.6671	1.0797	1.0797	3.2637	3.5398	4.3720	4.3720
C2	1.3052		1.3037	2.4780	2.0799	2.0799	2.0509	2.6170	3.1834	3.1834
C3	2.6089	1.3037		1.4969	3.2991	3.2991	1.0822	2.1379	2.1358	2.1358
C4	3.6671	2.4780	1.4969		4.2968	4.2968	2.2148	1.0857	1.0881	1.0881
H5	1.0797	2.0799	3.2991	4.2968		1.8484	3.9121	4.1047	5.1449	4.8189
H6	1.0797	2.0799	3.2991	4.2968	1.8484		3.9121	4.1047	4.8189	5.1449
H7	3.2637	2.0509	1.0822	2.2148	3.9121	3.9121		3.0934	2.5713	2.5713
H8	3.5398	2.6170	2.1379	1.0857	4.1047	4.1047	3.0934		1.7666	1.7666
H9	4.3720	3.1834	2.1358	1.0881	5.1449	4.8189	2.5713	1.7666		1.7574
H10	4.3720	3.1834	2.1358	1.0881	4.8189	5.1449	2.5713	1.7666	1.7574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.953	C2	C1	H5	121.129
C2	C1	H6	121.129	C2	C3	C4	124.310
C2	C3	H7	118.241	C3	C4	H8	110.741
C3	C4	H9	110.428	C3	C4	H10	110.428
C4	C3	H7	117.449	H5	C1	H6	117.742
H8	C4	H9	108.721	H8	C4	H10	108.721
H9	C4	H10	107.721

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

using model chemistry: MP2=FULL/aug-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: MP2=FULL/aug-cc-pVTZ

States and conformations

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