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	hartrees
Energy at 0K	-230.570661
Energy at 298.15K	-230.576461
HF Energy	-229.818515
Nuclear repulsion energy	152.816339

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3262	3064	3.66
2	A'	3232	3035	19.83
3	A'	3212	3017	4.00
4	A'	3116	2926	13.82
5	A'	3005	2822	87.45
6	A'	1750	1644	221.63
7	A'	1713	1609	21.61
8	A'	1534	1441	16.11
9	A'	1458	1369	3.38
10	A'	1444	1356	0.45
11	A'	1352	1270	2.60
12	A'	1309	1229	0.22
13	A'	1203	1130	49.97
14	A'	1130	1061	15.72
15	A'	966	907	19.74
16	A'	545	512	7.68
17	A'	466	438	2.41
18	A'	209	196	7.34
19	A"	3198	3003	8.86
20	A"	1520	1427	8.83
21	A"	1086	1020	2.48
22	A"	1024	962	18.18
23	A"	1001	940	30.12
24	A"	777	730	0.22
25	A"	282	265	9.14
26	A"	190	178	0.55
27	A"	120	113	2.02

Atom	x (Å)	y (Å)	z (Å)
C1	2.383	-0.485	0.000
C2	0.901	-0.664	0.000
C3	0.000	0.336	0.000
C4	-1.436	0.047	0.000
O5	-2.315	0.909	0.000
H6	-1.704	-1.025	0.000
H7	0.297	1.378	0.000
H8	0.531	-1.686	0.000
H9	2.654	0.568	0.000
H10	2.825	-0.959	0.877
H11	2.825	-0.959	-0.877

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4922	2.5204	3.8558	4.9000	4.1226	2.7968	2.2070	1.0876	1.0902	1.0902
C2	1.4922		1.3461	2.4431	3.5800	2.6305	2.1292	1.0870	2.1420	2.1349	2.1349
C3	2.5204	1.3461		1.4648	2.3844	2.1809	1.0834	2.0902	2.6638	3.2292	3.2292
C4	3.8558	2.4431	1.4648		1.2307	1.1050	2.1850	2.6214	4.1228	4.4655	4.4655
O5	4.9000	3.5800	2.3844	1.2307		2.0279	2.6533	3.8509	4.9799	5.5386	5.5386
H6	4.1226	2.6305	2.1809	1.1050	2.0279		3.1269	2.3308	4.6399	4.6142	4.6142
H7	2.7968	2.1292	1.0834	2.1850	2.6533	3.1269		3.0725	2.4919	3.5525	3.5525
H8	2.2070	1.0870	2.0902	2.6214	3.8509	2.3308	3.0725		3.0961	2.5617	2.5617
H9	1.0876	2.1420	2.6638	4.1228	4.9799	4.6399	2.4919	3.0961		1.7688	1.7688
H10	1.0902	2.1349	3.2292	4.4655	5.5386	4.6142	3.5525	2.5617	1.7688		1.7534
H11	1.0902	2.1349	3.2292	4.4655	5.5386	4.6142	3.5525	2.5617	1.7688	1.7534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.162	C1	C2	H8	116.802
C2	C1	H9	111.292	C2	C1	H10	110.557
C2	C1	H11	110.557	C2	C3	C4	120.662
C2	C3	H7	122.055	C3	C2	H8	118.036
C3	C4	O5	124.171	C3	C4	H6	115.420
C4	C3	H7	117.283	O5	C4	H6	120.409
H9	C1	H10	108.625	H9	C1	H11	108.625
H10	C1	H11	107.058

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

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

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/6-31+G**

States and conformations

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