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	hartrees
Energy at 0K	-230.404188
Energy at 298.15K	-230.410127
HF Energy	-229.803383
Nuclear repulsion energy	153.657612

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3307	3055	3.97
2	A'	3263	3014	26.79
3	A'	3248	3000	1.22
4	A'	3157	2916	14.68
5	A'	3066	2832	88.44
6	A'	1924	1777	296.78
7	A'	1830	1691	15.89
8	A'	1581	1460	13.28
9	A'	1515	1400	0.81
10	A'	1505	1390	4.91
11	A'	1405	1298	4.01
12	A'	1355	1252	0.16
13	A'	1234	1140	53.00
14	A'	1153	1065	21.11
15	A'	997	921	17.72
16	A'	567	524	11.62
17	A'	481	444	2.39
18	A'	218	201	7.82
19	A"	3221	2976	15.07
20	A"	1572	1452	8.62
21	A"	1145	1058	1.59
22	A"	1086	1003	0.15
23	A"	1060	979	41.42
24	A"	828	765	0.11
25	A"	297	274	8.92
26	A"	202	186	0.44
27	A"	129	120	3.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.379	-0.471	0.000
C2	0.895	-0.650	0.000
C3	0.000	0.333	0.000
C4	-1.442	0.043	0.000
O5	-2.301	0.889	0.000
H6	-1.706	-1.028	0.000
H7	0.286	1.376	0.000
H8	0.538	-1.676	0.000
H9	2.652	0.581	0.000
H10	2.822	-0.944	0.877
H11	2.822	-0.944	-0.877

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4940	2.5109	3.8547	4.8734	4.1219	2.7920	2.1994	1.0876	1.0905	1.0905
C2	1.4940		1.3299	2.4377	3.5479	2.6282	2.1166	1.0857	2.1455	2.1369	2.1369
C3	2.5109	1.3299		1.4704	2.3674	2.1819	1.0820	2.0794	2.6639	3.2192	3.2192
C4	3.8547	2.4377	1.4704		1.2059	1.1032	2.1819	2.6218	4.1291	4.4633	4.4633
O5	4.8734	3.5479	2.3674	1.2059		2.0073	2.6323	3.8261	4.9630	5.5113	5.5113
H6	4.1219	2.6282	2.1819	1.1032	2.0073		3.1219	2.3354	4.6454	4.6122	4.6122
H7	2.7920	2.1166	1.0820	2.1819	2.6323	3.1219		3.0626	2.4968	3.5480	3.5480
H8	2.1994	1.0857	2.0794	2.6218	3.8261	2.3354	3.0626		3.0923	2.5531	2.5531
H9	1.0876	2.1455	2.6639	4.1291	4.9630	4.6454	2.4968	3.0923		1.7678	1.7678
H10	1.0905	2.1369	3.2192	4.4633	5.5113	4.6122	3.5480	2.5531	1.7678		1.7537
H11	1.0905	2.1369	3.2192	4.4633	5.5113	4.6122	3.5480	2.5531	1.7678	1.7537

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.442	C1	C2	H8	116.087
C2	C1	H9	111.455	C2	C1	H10	110.582
C2	C1	H11	110.582	C2	C3	C4	120.958
C2	C3	H7	122.374	C3	C2	H8	118.471
C3	C4	O5	124.099	C3	C4	H6	115.207
C4	C3	H7	116.668	O5	C4	H6	120.694
H9	C1	H10	108.516	H9	C1	H11	108.516
H10	C1	H11	107.052

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

using model chemistry: CID/6-31G*

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: CID/6-31G*

States and conformations

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