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	hartrees
Energy at 0K	-230.506139
Energy at 298.15K	-230.511969
HF Energy	-229.800701
Nuclear repulsion energy	152.791559

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3238	3051	3.32
2	A'	3208	3022	17.10
3	A'	3186	3002	5.56
4	A'	3100	2921	10.64
5	A'	2966	2795	100.07
6	A'	1775	1672	173.43
7	A'	1731	1631	4.67
8	A'	1549	1460	13.99
9	A'	1473	1388	3.32
10	A'	1454	1370	0.99
11	A'	1362	1283	3.23
12	A'	1314	1238	0.93
13	A'	1204	1135	46.30
14	A'	1134	1068	17.62
15	A'	975	918	19.34
16	A'	548	516	8.66
17	A'	468	441	2.25
18	A'	210	198	6.48
19	A"	3175	2992	10.33
20	A"	1541	1452	8.70
21	A"	1102	1039	0.52
22	A"	1035	975	8.81
23	A"	1011	953	29.44
24	A"	787	741	0.01
25	A"	291	274	7.60
26	A"	196	185	0.50
27	A"	127	120	1.83

Atom	x (Å)	y (Å)	z (Å)
C1	2.382	-0.485	0.000
C2	0.900	-0.661	0.000
C3	0.000	0.336	0.000
C4	-1.438	0.048	0.000
O5	-2.314	0.907	0.000
H6	-1.700	-1.032	0.000
H7	0.296	1.383	0.000
H8	0.531	-1.688	0.000
H9	2.656	0.572	0.000
H10	2.829	-0.959	0.880
H11	2.829	-0.959	-0.880

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4927	2.5199	3.8569	4.8979	4.1192	2.7999	2.2084	1.0922	1.0949	1.0949
C2	1.4927		1.3434	2.4428	3.5759	2.6268	2.1312	1.0916	2.1461	2.1410	2.1410
C3	2.5199	1.3434		1.4663	2.3830	2.1826	1.0877	2.0928	2.6668	3.2336	3.2336
C4	3.8569	2.4428	1.4663		1.2271	1.1112	2.1885	2.6243	4.1275	4.4713	4.4713
O5	4.8979	3.5759	2.3830	1.2271		2.0336	2.6531	3.8502	4.9813	5.5412	5.5412
H6	4.1192	2.6268	2.1826	1.1112	2.0336		3.1334	2.3255	4.6428	4.6146	4.6146
H7	2.7999	2.1312	1.0877	2.1885	2.6531	3.1334		3.0799	2.4952	3.5602	3.5602
H8	2.2084	1.0916	2.0928	2.6243	3.8502	2.3255	3.0799		3.1031	2.5667	2.5667
H9	1.0922	2.1461	2.6668	4.1275	4.9813	4.6428	2.4952	3.1031		1.7750	1.7750
H10	1.0949	2.1410	3.2336	4.4713	5.5412	4.6146	3.5602	2.5667	1.7750		1.7596
H11	1.0949	2.1410	3.2336	4.4713	5.5412	4.6146	3.5602	2.5667	1.7750	1.7596

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.286	C1	C2	H8	116.565
C2	C1	H9	111.310	C2	C1	H10	110.729
C2	C1	H11	110.729	C2	C3	C4	120.715
C2	C3	H7	122.122	C3	C2	H8	118.148
C3	C4	O5	124.207	C3	C4	H6	115.028
C4	C3	H7	117.163	O5	C4	H6	120.764
H9	C1	H10	108.496	H9	C1	H11	108.496
H10	C1	H11	106.937

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

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G*

States and conformations

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