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	hartrees
Energy at 0K	-229.668000
Energy at 298.15K	-229.673904
Nuclear repulsion energy	154.031613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3117	3089	11.70
2	A'	3078	3050	8.53
3	A'	3057	3029	5.12
4	A'	2964	2937	6.93
5	A'	2820	2795	184.71
6	A'	1685	1670	26.34
7	A'	1599	1585	146.29
8	A'	1496	1482	39.42
9	A'	1409	1396	14.71
10	A'	1405	1393	1.65
11	A'	1320	1308	6.07
12	A'	1297	1285	26.27
13	A'	1126	1115	5.43
14	A'	1013	1004	9.97
15	A'	883	875	41.07
16	A'	737	731	29.84
17	A'	395	392	2.67
18	A'	203	201	5.77
19	A"	3011	2984	8.36
20	A"	1494	1481	11.78
21	A"	1072	1062	0.66
22	A"	1038	1028	0.71
23	A"	999	990	45.14
24	A"	777	770	0.07
25	A"	291	288	6.18
26	A"	214	212	1.56
27	A"	168	167	3.67

Atom	x (Å)	y (Å)	z (Å)
C1	-1.471	0.564	0.000
C2	0.000	0.732	0.000
C3	0.796	-0.359	0.000
C4	2.297	-0.355	0.000
O5	-2.056	-0.541	0.000
H6	-2.034	1.531	0.000
H7	0.403	1.751	0.000
H8	0.284	-1.333	0.000
H9	2.702	0.670	0.000
H10	2.684	-0.892	0.888
H11	2.684	-0.892	-0.888

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4808	2.4481	3.8782	1.2502	1.1186	2.2180	2.5840	4.1748	4.4915	4.4915
C2	1.4808		1.3510	2.5409	2.4185	2.1851	1.0950	2.0845	2.7029	3.2605	3.2605
C3	2.4481	1.3510		1.5004	2.8583	3.4032	2.1462	1.1002	2.1664	2.1531	2.1531
C4	3.8782	2.5409	1.5004		4.3569	4.7233	2.8319	2.2379	1.1027	1.1077	1.1077
O5	1.2502	2.4185	2.8583	4.3569		2.0716	3.3611	2.4703	4.9103	4.8354	4.8354
H6	1.1186	2.1851	3.4032	4.7233	2.0716		2.4466	3.6839	4.8137	5.3776	5.3776
H7	2.2180	1.0950	2.1462	2.8319	3.3611	2.4466		3.0857	2.5406	3.6024	3.6024
H8	2.5840	2.0845	1.1002	2.2379	2.4703	3.6839	3.0857		3.1405	2.5968	2.5968
H9	4.1748	2.7029	2.1664	1.1027	4.9103	4.8137	2.5406	3.1405		1.7975	1.7975
H10	4.4915	3.2605	2.1531	1.1077	4.8354	5.3776	3.6024	2.5968	1.7975		1.7755
H11	4.4915	3.2605	2.1531	1.1077	4.8354	5.3776	3.6024	2.5968	1.7975	1.7755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.579	C1	C2	H7	118.104
C2	C1	O5	124.436	C2	C1	H6	113.683
C2	C3	C4	125.941	C2	C3	H8	116.128
C3	C2	H7	122.317	C3	C4	H9	111.750
C3	C4	H10	110.381	C3	C4	H11	110.381
C4	C3	H8	117.931	O5	C1	H6	121.881
H9	C4	H10	108.817	H9	C4	H11	108.817
H10	C4	H11	106.535

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

using model chemistry: PBEPBE/3-21G

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	0.196
2	C	-0.289
3	C	-0.119
4	C	-0.658
5	O	-0.406
6	H	0.161
7	H	0.197
8	H	0.229
9	H	0.221
10	H	0.234
11	H	0.234

	x	y	z
x	9.465	-1.187	0.000
y	-1.187	6.861	0.000
z	0.000	0.000	3.080

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/3-21G

States and conformations

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