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	hartrees
Energy at 0K	-230.669069
Energy at 298.15K	-230.674881
HF Energy	-229.850400
Nuclear repulsion energy	152.864681

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3212	3042	4.92
2	A'	3185	3017	20.12
3	A'	3165	2998	4.51
4	A'	3076	2914	12.45
5	A'	2942	2786	108.39
6	A'	1766	1673	185.92
7	A'	1713	1623	7.41
8	A'	1526	1445	18.01
9	A'	1451	1374	5.73
10	A'	1438	1362	2.07
11	A'	1345	1274	3.25
12	A'	1297	1229	1.11
13	A'	1186	1123	43.67
14	A'	1120	1061	19.52
15	A'	962	911	21.10
16	A'	546	517	8.58
17	A'	464	440	2.39
18	A'	207	196	6.06
19	A"	3150	2983	11.08
20	A"	1517	1436	11.56
21	A"	1084	1027	0.54
22	A"	1027	973	4.87
23	A"	998	945	43.32
24	A"	776	735	0.02
25	A"	290	275	8.58
26	A"	191	180	0.34
27	A"	126	119	1.33

Atom	x (Å)	y (Å)	z (Å)
C1	2.384	-0.487	0.000
C2	0.900	-0.662	0.000
C3	0.000	0.336	0.000
C4	-1.443	0.052	0.000
O5	-2.310	0.907	0.000
H6	-1.709	-1.027	0.000
H7	0.296	1.383	0.000
H8	0.528	-1.688	0.000
H9	2.661	0.569	0.000
H10	2.830	-0.963	0.878
H11	2.830	-0.963	-0.878

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4942	2.5222	3.8654	4.8969	4.1291	2.8026	2.2110	1.0911	1.0940	1.0940
C2	1.4942		1.3443	2.4502	3.5734	2.6351	2.1325	1.0915	2.1485	2.1411	2.1411
C3	2.5222	1.3443		1.4711	2.3797	2.1865	1.0880	2.0922	2.6715	3.2351	3.2351
C4	3.8654	2.4502	1.4711		1.2173	1.1116	2.1904	2.6300	4.1372	4.4790	4.4790
O5	4.8969	3.5734	2.3797	1.2173		2.0252	2.6497	3.8460	4.9831	5.5394	5.5394
H6	4.1291	2.6351	2.1865	1.1116	2.0252		3.1356	2.3333	4.6530	4.6237	4.6237
H7	2.8026	2.1325	1.0880	2.1904	2.6497	3.1356		3.0800	2.5013	3.5626	3.5626
H8	2.2110	1.0915	2.0922	2.6300	3.8460	2.3333	3.0800		3.1054	2.5679	2.5679
H9	1.0911	2.1485	2.6715	4.1372	4.9831	4.6530	2.5013	3.1054		1.7735	1.7735
H10	1.0940	2.1411	3.2351	4.4790	5.5394	4.6237	3.5626	2.5679	1.7735		1.7569
H11	1.0940	2.1411	3.2351	4.4790	5.5394	4.6237	3.5626	2.5679	1.7735	1.7569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.300	C1	C2	H8	116.677
C2	C1	H9	111.465	C2	C1	H10	110.683
C2	C1	H11	110.683	C2	C3	C4	120.916
C2	C3	H7	122.148	C3	C2	H8	118.023
C3	C4	O5	124.272	C3	C4	H6	114.971
C4	C3	H7	116.935	O5	C4	H6	120.756
H9	C1	H10	108.516	H9	C1	H11	108.516
H10	C1	H11	106.827

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

using model chemistry: MP2=FULL/6-311G*

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=FULL/6-311G*

States and conformations

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