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	hartrees
Energy at 0K	-230.640118
Energy at 298.15K	-230.645879
HF Energy	-229.879924
Nuclear repulsion energy	153.160240

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3224	3056	4.19
2	A'	3190	3024	21.44
3	A'	3173	3008	1.95
4	A'	3081	2920	13.26
5	A'	2955	2801	95.56
6	A'	1744	1654	209.26
7	A'	1705	1616	5.34
8	A'	1513	1435	15.53
9	A'	1446	1371	0.49
10	A'	1435	1360	3.21
11	A'	1341	1271	3.06
12	A'	1297	1229	0.19
13	A'	1187	1125	49.16
14	A'	1113	1055	18.79
15	A'	955	906	19.23
16	A'	549	520	7.29
17	A'	465	440	2.23
18	A'	209	198	6.63
19	A"	3155	2990	9.97
20	A"	1489	1411	8.71
21	A"	1070	1014	1.76
22	A"	1009	956	10.15
23	A"	976	925	33.76
24	A"	739	700	0.36
25	A"	276	262	7.80
26	A"	188	178	0.42
27	A"	113	107	2.07

Atom	x (Å)	y (Å)	z (Å)
C1	2.343	-0.580	0.000
C2	0.856	-0.765	0.000
C3	0.000	0.300	0.000
C4	-1.419	0.090	0.000
O5	-2.227	1.090	0.000
H6	-1.827	-0.892	0.000
H7	0.378	1.293	0.000
H8	0.457	-1.755	0.000
H9	2.584	0.464	0.000
H10	2.772	-1.046	0.872
H11	2.772	-1.046	-0.872

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4993	2.5031	3.8211	4.8663	4.1817	2.7152	2.2226	1.0720	1.0776	1.0776
C2	1.4993		1.3659	2.4295	3.5981	2.6852	2.1128	1.0675	2.1210	2.1240	2.1240
C3	2.5031	1.3659		1.4339	2.3634	2.1811	1.0627	2.1052	2.5891	3.2023	3.2023
C4	3.8211	2.4295	1.4339		1.2864	1.0635	2.1620	2.6309	4.0198	4.4283	4.4283
O5	4.8663	3.5981	2.3634	1.2864		2.0225	2.6129	3.9117	4.8516	5.5060	5.5060
H6	4.1817	2.6852	2.1811	1.0635	2.0225		3.1039	2.4412	4.6144	4.6829	4.6829
H7	2.7152	2.1128	1.0627	2.1620	2.6129	3.1039		3.0493	2.3565	3.4589	3.4589
H8	2.2226	1.0675	2.1052	2.6309	3.9117	2.4412	3.0493		3.0744	2.5733	2.5733
H9	1.0720	2.1210	2.5891	4.0198	4.8516	4.6144	2.3565	3.0744		1.7545	1.7545
H10	1.0776	2.1240	3.2023	4.4283	5.5060	4.6829	3.4589	2.5733	1.7545		1.7441
H11	1.0776	2.1240	3.2023	4.4283	5.5060	4.6829	3.4589	2.5733	1.7545	1.7441

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.698	C1	C2	H8	119.017
C2	C1	H9	110.045	C2	C1	H10	109.948
C2	C1	H11	109.948	C2	C3	C4	120.369
C2	C3	H7	120.393	C3	C2	H8	119.285
C3	C4	O5	120.541	C3	C4	H6	120.981
C4	C3	H7	119.238	O5	C4	H6	118.478
H9	C1	H10	109.412	H9	C1	H11	109.412
H10	C1	H11	108.043

All results from a given calculation for CHOCHCHCH₃ (2-Butenal)

using model chemistry: MP2/TZVP

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 CHOCHCHCH3 (2-Butenal)

using model chemistry: MP2/TZVP

States and conformations

All results from a given calculation for CHOCHCHCH₃ (2-Butenal)