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	hartrees
Energy at 0K	-230.659613
Energy at 298.15K	-230.665457
HF Energy	-229.827113
Nuclear repulsion energy	153.130079

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3242	3062	1.82
2	A'	3213	3034	11.25
3	A'	3191	3014	3.72
4	A'	3099	2927	7.63
5	A'	2949	2786	87.55
6	A'	1772	1673	179.63
7	A'	1710	1615	12.65
8	A'	1513	1429	14.31
9	A'	1440	1360	0.28
10	A'	1427	1348	3.12
11	A'	1336	1262	3.43
12	A'	1280	1209	1.04
13	A'	1180	1115	46.88
14	A'	1115	1053	15.40
15	A'	951	898	21.31
16	A'	540	510	7.05
17	A'	459	433	2.38
18	A'	205	193	6.01
19	A"	3176	3000	5.67
20	A"	1507	1424	7.33
21	A"	1078	1018	1.59
22	A"	1045	987	6.11
23	A"	1024	967	22.65
24	A"	797	752	0.03
25	A"	298	281	6.57
26	A"	204	192	0.36
27	A"	129	122	1.67

Atom	x (Å)	y (Å)	z (Å)
C1	2.383	-0.473	0.000
C2	0.901	-0.649	0.000
C3	0.000	0.344	0.000
C4	-1.437	0.043	0.000
O5	-2.318	0.881	0.000
H6	-1.676	-1.041	0.000
H7	0.289	1.390	0.000
H8	0.530	-1.673	0.000
H9	2.660	0.581	0.000
H10	2.828	-0.950	0.877
H11	2.828	-0.950	-0.877

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4928	2.5195	3.8549	4.8928	4.0991	2.8023	2.2083	1.0898	1.0929	1.0929
C2	1.4928		1.3410	2.4382	3.5646	2.6068	2.1285	1.0889	2.1469	2.1381	2.1381
C3	2.5195	1.3410		1.4680	2.3797	2.1745	1.0849	2.0852	2.6710	3.2311	3.2311
C4	3.8549	2.4382	1.4680		1.2166	1.1104	2.1894	2.6097	4.1324	4.4656	4.4656
O5	4.8928	3.5646	2.3797	1.2166		2.0273	2.6567	3.8254	4.9877	5.5321	5.5321
H6	4.0991	2.6068	2.1745	1.1104	2.0273		3.1261	2.2942	4.6301	4.5893	4.5893
H7	2.8023	2.1285	1.0849	2.1894	2.6567	3.1261		3.0717	2.5050	3.5618	3.5618
H8	2.2083	1.0889	2.0852	2.6097	3.8254	2.2942	3.0717		3.1018	2.5637	2.5637
H9	1.0898	2.1469	2.6710	4.1324	4.9877	4.6301	2.5050	3.1018		1.7727	1.7727
H10	1.0929	2.1381	3.2311	4.4656	5.5321	4.5893	3.5618	2.5637	1.7727		1.7539
H11	1.0929	2.1381	3.2311	4.4656	5.5321	4.5893	3.5618	2.5637	1.7727	1.7539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.432	C1	C2	H8	116.730
C2	C1	H9	111.510	C2	C1	H10	110.615
C2	C1	H11	110.615	C2	C3	C4	120.381
C2	C3	H7	122.309	C3	C2	H8	117.837
C3	C4	O5	124.592	C3	C4	H6	114.278
C4	C3	H7	117.310	O5	C4	H6	121.130
H9	C1	H10	108.613	H9	C1	H11	108.613
H10	C1	H11	106.725

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

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 CHOCHCHCH3 (2-Butenal)

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

States and conformations

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