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	hartrees
Energy at 0K	-230.554781
Energy at 298.15K	-230.560618
HF Energy	-229.811249
Nuclear repulsion energy	153.002713

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3270	3056	3.78
2	A'	3241	3028	18.33
3	A'	3218	3007	6.08
4	A'	3125	2920	12.54
5	A'	2990	2794	102.08
6	A'	1780	1663	170.86
7	A'	1735	1621	4.73
8	A'	1547	1446	12.07
9	A'	1467	1371	1.26
10	A'	1456	1360	1.42
11	A'	1358	1269	3.68
12	A'	1310	1224	0.61
13	A'	1202	1123	47.06
14	A'	1133	1059	16.82
15	A'	970	907	17.86
16	A'	547	511	8.02
17	A'	467	436	2.23
18	A'	209	195	6.53
19	A"	3207	2997	11.71
20	A"	1538	1437	6.95
21	A"	1097	1025	1.17
22	A"	1039	971	11.26
23	A"	1013	947	22.39
24	A"	784	733	0.02
25	A"	290	271	7.03
26	A"	197	184	0.51
27	A"	126	117	1.90

Atom	x (Å)	y (Å)	z (Å)
C1	2.382	-0.479	0.000
C2	0.901	-0.659	0.000
C3	0.000	0.336	0.000
C4	-1.437	0.045	0.000
O5	-2.315	0.901	0.000
H6	-1.691	-1.032	0.000
H7	0.295	1.378	0.000
H8	0.533	-1.681	0.000
H9	2.651	0.574	0.000
H10	2.826	-0.950	0.876
H11	2.826	-0.950	-0.876

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4914	2.5173	3.8539	4.8947	4.1104	2.7933	2.2050	1.0870	1.0897	1.0897
C2	1.4914		1.3426	2.4412	3.5739	2.6192	2.1251	1.0864	2.1409	2.1352	2.1352
C3	2.5173	1.3426		1.4659	2.3824	2.1758	1.0825	2.0867	2.6619	3.2267	3.2267
C4	3.8539	2.4412	1.4659		1.2263	1.1065	2.1855	2.6186	4.1221	4.4643	4.4643
O5	4.8947	3.5739	2.3824	1.2263		2.0309	2.6529	3.8437	4.9767	5.5338	5.5338
H6	4.1104	2.6192	2.1758	1.1065	2.0309		3.1233	2.3171	4.6302	4.6026	4.6026
H7	2.7933	2.1251	1.0825	2.1855	2.6529	3.1233		3.0683	2.4897	3.5492	3.5492
H8	2.2050	1.0864	2.0867	2.6186	3.8437	2.3171	3.0683		3.0940	2.5614	2.5614
H9	1.0870	2.1409	2.6619	4.1221	4.9767	4.6302	2.4897	3.0940		1.7668	1.7668
H10	1.0897	2.1352	3.2267	4.4643	5.5338	4.6026	3.5492	2.5614	1.7668		1.7519
H11	1.0897	2.1352	3.2267	4.4643	5.5338	4.6026	3.5492	2.5614	1.7668	1.7519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.228	C1	C2	H8	116.729
C2	C1	H9	111.295	C2	C1	H10	110.673
C2	C1	H11	110.673	C2	C3	C4	120.672
C2	C3	H7	122.032	C3	C2	H8	118.042
C3	C4	O5	124.240	C3	C4	H6	114.795
C4	C3	H7	117.296	O5	C4	H6	120.965
H9	C1	H10	108.529	H9	C1	H11	108.529
H10	C1	H11	107.005

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)