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	hartrees
Energy at 0K	-227.181850
Energy at 298.15K	-227.187310
Nuclear repulsion energy	151.338851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3553	3158	1.32
2	A'	3510	3120	1.10
3	A'	3487	3100	4.85
4	A'	3364	2990	1.80
5	A'	3299	2933	50.05
6	A'	1827	1624	9.21
7	A'	1726	1535	13.82
8	A'	1719	1528	15.01
9	A'	1610	1431	5.52
10	A'	1502	1335	22.76
11	A'	1417	1260	0.83
12	A'	1410	1253	3.26
13	A'	1230	1093	4.78
14	A'	1083	962	7.72
15	A'	957	850	12.83
16	A'	749	666	14.98
17	A'	398	354	0.78
18	A'	180	160	1.44
19	A"	3530	3138	1.22
20	A"	1718	1527	1.87
21	A"	1183	1052	0.11
22	A"	1113	990	10.38
23	A"	980	872	0.01
24	A"	768	683	0.00
25	A"	252	224	2.44
26	A"	186	165	0.00
27	A"	131	117	1.59

Atom	x (Å)	y (Å)	z (Å)
C1	-1.525	0.544	0.000
C2	0.000	0.704	0.000
C3	0.830	-0.367	0.000
C4	2.363	-0.289	0.000
O5	-2.120	-0.574	0.000
H6	-2.089	1.515	0.000
H7	0.396	1.732	0.000
H8	0.379	-1.375	0.000
H9	2.704	0.760	0.000
H10	2.778	-0.794	0.892
H11	2.778	-0.794	-0.892

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5330	2.5241	3.9761	1.2665	1.1236	2.2580	2.7029	4.2345	4.5934	4.5934
C2	1.5330		1.3544	2.5636	2.4753	2.2413	1.1011	2.1132	2.7050	3.2800	3.2800
C3	2.5241	1.3544		1.5355	2.9566	3.4729	2.1426	1.1043	2.1870	2.1853	2.1853
C4	3.9761	2.5636	1.5355		4.4919	4.8044	2.8207	2.2614	1.1033	1.1054	1.1054
O5	1.2665	2.4753	2.9566	4.4919		2.0895	3.4123	2.6240	5.0051	4.9833	4.9833
H6	1.1236	2.2413	3.4729	4.8044	2.0895		2.4945	3.8007	4.8530	5.4609	5.4609
H7	2.2580	1.1011	2.1426	2.8207	3.4123	2.4945		3.1065	2.5050	3.5848	3.5848
H8	2.7029	2.1132	1.1043	2.2614	2.6240	3.8007	3.1065		3.1563	2.6246	2.6246
H9	4.2345	2.7050	2.1870	1.1033	5.0051	4.8530	2.5050	3.1563		1.7929	1.7929
H10	4.5934	3.2800	2.1853	1.1054	4.9833	5.4609	3.5848	2.6246	1.7929		1.7835
H11	4.5934	3.2800	2.1853	1.1054	4.9833	5.4609	3.5848	2.6246	1.7929	1.7835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.770	C1	C2	H7	117.063
C2	C1	O5	124.028	C2	C1	H6	114.176
C2	C3	C4	124.899	C2	C3	H8	118.157
C3	C2	H7	121.167	C3	C4	H9	110.889
C3	C4	H10	110.622	C3	C4	H11	110.622
C4	C3	H8	116.944	O5	C1	H6	121.796
H9	C4	H10	108.529	H9	C4	H11	108.529
H10	C4	H11	107.548

All results from a given calculation for C₄H₆O (cis-2-butenal)

using model chemistry: MP2=FULL/STO-3G

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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Number	Element	Mulliken
1	C	0.119
2	C	-0.093
3	C	-0.026
4	C	-0.172
5	O	-0.206
6	H	0.048
7	H	0.057
8	H	0.072
9	H	0.065
10	H	0.068
11	H	0.068

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H6O (cis-2-butenal)

using model chemistry: MP2=FULL/STO-3G

States and conformations

All results from a given calculation for C₄H₆O (cis-2-butenal)