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	hartrees
Energy at 0K	-230.539799
Energy at 298.15K	-230.545621
HF Energy	-229.820114
Nuclear repulsion energy	152.029182

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3222	3069	3.79
2	A'	3196	3044	15.86
3	A'	3172	3022	5.89
4	A'	3078	2932	14.33
5	A'	2930	2791	114.33
6	A'	1773	1689	176.58
7	A'	1713	1631	7.43
8	A'	1482	1412	14.34
9	A'	1421	1353	0.37
10	A'	1406	1340	2.58
11	A'	1317	1254	4.71
12	A'	1264	1204	2.06
13	A'	1170	1115	44.68
14	A'	1117	1064	13.08
15	A'	944	899	19.86
16	A'	539	514	7.50
17	A'	458	436	2.31
18	A'	203	194	5.49
19	A"	3162	3012	9.35
20	A"	1476	1406	7.83
21	A"	1062	1012	1.64
22	A"	1030	981	5.02
23	A"	1005	958	28.46
24	A"	781	744	0.00
25	A"	294	280	6.81
26	A"	202	193	0.39
27	A"	129	123	1.19

Atom	x (Å)	y (Å)	z (Å)
C1	2.396	-0.487	0.000
C2	0.906	-0.662	0.000
C3	0.000	0.344	0.000
C4	-1.449	0.051	0.000
O5	-2.326	0.903	0.000
H6	-1.696	-1.044	0.000
H7	0.301	1.398	0.000
H8	0.525	-1.694	0.000
H9	2.677	0.578	0.000
H10	2.843	-0.969	0.886
H11	2.843	-0.969	-0.886

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4998	2.5357	3.8823	4.9223	4.1299	2.8185	2.2263	1.1011	1.1040	1.1040
C2	1.4998		1.3534	2.4607	3.5911	2.6305	2.1471	1.1008	2.1611	2.1525	2.1525
C3	2.5357	1.3534		1.4782	2.3925	2.1914	1.0968	2.1045	2.6868	3.2549	3.2549
C4	3.8823	2.4607	1.4782		1.2226	1.1225	2.2082	2.6353	4.1591	4.5002	4.5002
O5	4.9223	3.5911	2.3925	1.2226		2.0459	2.6732	3.8570	5.0134	5.5691	5.5691
H6	4.1299	2.6305	2.1914	1.1225	2.0459		3.1547	2.3150	4.6639	4.6261	4.6261
H7	2.8185	2.1471	1.0968	2.2082	2.6732	3.1547		3.1008	2.5137	3.5856	3.5856
H8	2.2263	1.1008	2.1045	2.6353	3.8570	2.3150	3.1008		3.1289	2.5855	2.5855
H9	1.1011	2.1611	2.6868	4.1591	5.0134	4.6639	2.5137	3.1289		1.7908	1.7908
H10	1.1040	2.1525	3.2549	4.5002	5.5691	4.6261	3.5856	2.5855	1.7908		1.7730
H11	1.1040	2.1525	3.2549	4.5002	5.5691	4.6261	3.5856	2.5855	1.7908	1.7730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.353	C1	C2	H8	116.927
C2	C1	H9	111.460	C2	C1	H10	110.598
C2	C1	H11	110.598	C2	C3	C4	120.626
C2	C3	H7	122.052	C3	C2	H8	117.720
C3	C4	O5	124.438	C3	C4	H6	114.140
C4	C3	H7	117.322	O5	C4	H6	121.423
H9	C1	H10	108.604	H9	C1	H11	108.604
H10	C1	H11	106.833

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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

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