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	hartrees
Energy at 0K	-230.407729
Energy at 298.15K	-230.413664
HF Energy	-229.803307
Nuclear repulsion energy	153.603355

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3306	3061	4.15
2	A'	3261	3019	27.18
3	A'	3246	3005	1.67
4	A'	3155	2920	15.13
5	A'	3065	2838	89.82
6	A'	1916	1773	300.82
7	A'	1825	1690	15.07
8	A'	1580	1463	13.23
9	A'	1514	1402	0.96
10	A'	1503	1392	4.55
11	A'	1404	1299	4.02
12	A'	1354	1253	0.15
13	A'	1233	1142	53.51
14	A'	1152	1067	21.27
15	A'	996	922	17.65
16	A'	566	524	11.54
17	A'	480	445	2.37
18	A'	218	201	7.77
19	A"	3218	2979	15.62
20	A"	1572	1455	8.49
21	A"	1144	1059	1.64
22	A"	1084	1004	0.20
23	A"	1059	980	41.17
24	A"	827	766	0.12
25	A"	296	274	8.88
26	A"	200	185	0.44
27	A"	129	120	2.93

Atom	x (Å)	y (Å)	z (Å)
C1	2.379	-0.474	0.000
C2	0.896	-0.652	0.000
C3	0.000	0.333	0.000
C4	-1.442	0.044	0.000
O5	-2.302	0.891	0.000
H6	-1.707	-1.026	0.000
H7	0.287	1.376	0.000
H8	0.537	-1.677	0.000
H9	2.653	0.579	0.000
H10	2.822	-0.947	0.877
H11	2.822	-0.947	-0.877

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4940	2.5119	3.8555	4.8754	4.1231	2.7926	2.1996	1.0877	1.0906	1.0906
C2	1.4940		1.3308	2.4385	3.5499	2.6294	2.1171	1.0857	2.1456	2.1372	2.1372
C3	2.5119	1.3308		1.4702	2.3683	2.1821	1.0819	2.0800	2.6646	3.2204	3.2204
C4	3.8555	2.4385	1.4702		1.2070	1.1030	2.1820	2.6225	4.1296	4.4644	4.4644
O5	4.8754	3.5499	2.3683	1.2070		2.0077	2.6333	3.8279	4.9646	5.5136	5.5136
H6	4.1231	2.6294	2.1821	1.1030	2.0077		3.1220	2.3366	4.6464	4.6139	4.6139
H7	2.7926	2.1171	1.0819	2.1820	2.6333	3.1220		3.0629	2.4972	3.5487	3.5487
H8	2.1996	1.0857	2.0800	2.6225	3.8279	2.3366	3.0629		3.0926	2.5537	2.5537
H9	1.0877	2.1456	2.6646	4.1296	4.9646	4.6464	2.4972	3.0926		1.7680	1.7680
H10	1.0906	2.1372	3.2204	4.4644	5.5136	4.6139	3.5487	2.5537	1.7680		1.7537
H11	1.0906	2.1372	3.2204	4.4644	5.5136	4.6139	3.5487	2.5537	1.7680	1.7537

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.450	C1	C2	H8	116.105
C2	C1	H9	111.452	C2	C1	H10	110.596
C2	C1	H11	110.596	C2	C3	C4	120.971
C2	C3	H7	122.338	C3	C2	H8	118.445
C3	C4	O5	124.108	C3	C4	H6	115.243
C4	C3	H7	116.691	O5	C4	H6	120.649
H9	C1	H10	108.512	H9	C1	H11	108.512
H10	C1	H11	107.033

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

using model chemistry: CISD/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: CISD/6-31G*

States and conformations

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