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	hartrees
Energy at 0K	-230.845463
Energy at 298.15K	-230.851372
HF Energy	-229.887869
Nuclear repulsion energy	153.903245

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3242	3078	2.03
2	A'	3192	3030	17.68
3	A'	3175	3014	0.98
4	A'	3087	2931	9.71
5	A'	2951	2802	91.83
6	A'	1766	1676	212.12
7	A'	1720	1633	7.10
8	A'	1510	1434	16.52
9	A'	1440	1368	0.92
10	A'	1421	1349	3.67
11	A'	1335	1268	3.51
12	A'	1284	1219	1.34
13	A'	1185	1125	49.55
14	A'	1122	1065	14.58
15	A'	952	904	22.08
16	A'	546	518	7.00
17	A'	462	438	2.55
18	A'	207	196	6.44
19	A"	3148	2989	6.68
20	A"	1505	1429	8.21
21	A"	1088	1033	3.15
22	A"	1052	998	5.29
23	A"	1035	983	32.06
24	A"	819	778	0.01
25	A"	303	287	7.55
26	A"	211	200	0.35
27	A"	133	126	1.70

Atom	x (Å)	y (Å)	z (Å)
C1	2.374	-0.467	0.000
C2	0.900	-0.646	0.000
C3	0.000	0.337	0.000
C4	-1.434	0.041	0.000
O5	-2.307	0.879	0.000
H6	-1.671	-1.036	0.000
H7	0.283	1.376	0.000
H8	0.539	-1.666	0.000
H9	2.643	0.584	0.000
H10	2.813	-0.940	0.874
H11	2.813	-0.940	-0.874

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4853	2.5062	3.8421	4.8703	4.0850	2.7868	2.1924	1.0841	1.0868	1.0868
C2	1.4853		1.3326	2.4332	3.5507	2.6001	2.1143	1.0813	2.1334	2.1243	2.1243
C3	2.5062	1.3326		1.4644	2.3697	2.1627	1.0772	2.0736	2.6542	3.2107	3.2107
C4	3.8421	2.4332	1.4644		1.2093	1.1033	2.1751	2.6090	4.1129	4.4464	4.4464
O5	4.8703	3.5507	2.3697	1.2093		2.0176	2.6374	3.8172	4.9583	5.5034	5.5034
H6	4.0850	2.6001	2.1627	1.1033	2.0176		3.1045	2.2976	4.6079	4.5699	4.5699
H7	2.7868	2.1143	1.0772	2.1751	2.6374	3.1045		3.0525	2.4889	3.5395	3.5395
H8	2.1924	1.0813	2.0736	2.6090	3.8172	2.2976	3.0525		3.0801	2.5429	2.5429
H9	1.0841	2.1334	2.6542	4.1129	4.9583	4.6079	2.4889	3.0801		1.7646	1.7646
H10	1.0868	2.1243	3.2107	4.4464	5.5034	4.5699	3.5395	2.5429	1.7646		1.7483
H11	1.0868	2.1243	3.2107	4.4464	5.5034	4.5699	3.5395	2.5429	1.7646	1.7483

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.501	C1	C2	H8	116.461
C2	C1	H9	111.308	C2	C1	H10	110.404
C2	C1	H11	110.404	C2	C3	C4	120.827
C2	C3	H7	122.299	C3	C2	H8	118.038
C3	C4	O5	124.550	C3	C4	H6	114.022
C4	C3	H7	116.874	O5	C4	H6	121.427
H9	C1	H10	108.755	H9	C1	H11	108.755
H10	C1	H11	107.096

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

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

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