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	hartrees
Energy at 0K	-230.973593
Energy at 298.15K	-230.979438
HF Energy	-230.745352
Nuclear repulsion energy	155.062598

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3205	3042	20.25
2	A'	3201	3039	0.08
3	A'	3165	3004	13.56
4	A'	3072	2916	13.29
5	A'	2966	2816	168.40
6	A'	1785	1695	67.81
7	A'	1708	1621	177.72
8	A'	1533	1455	24.07
9	A'	1462	1387	2.41
10	A'	1454	1380	3.39
11	A'	1347	1278	1.42
12	A'	1341	1273	26.22
13	A'	1162	1103	5.84
14	A'	1048	995	15.51
15	A'	914	868	29.58
16	A'	748	710	37.97
17	A'	399	378	3.30
18	A'	208	197	5.13
19	A"	3129	2970	13.60
20	A"	1527	1449	7.39
21	A"	1101	1045	0.93
22	A"	1037	985	0.20
23	A"	1019	968	30.07
24	A"	773	734	0.07
25	A"	250	237	4.61
26	A"	208	197	0.34
27	A"	154	146	6.05

Atom	x (Å)	y (Å)	z (Å)
C1	-1.470	0.561	0.000
C2	0.000	0.700	0.000
C3	0.803	-0.377	0.000
C4	2.296	-0.345	0.000
O5	-2.066	-0.506	0.000
H6	-2.035	1.515	0.000
H7	0.408	1.708	0.000
H8	0.321	-1.353	0.000
H9	2.681	0.678	0.000
H10	2.693	-0.866	0.878
H11	2.693	-0.866	-0.878

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4765	2.4583	3.8732	1.2225	1.1085	2.2006	2.6208	4.1523	4.4875	4.4875
C2	1.4765		1.3432	2.5226	2.3928	2.1916	1.0875	2.0780	2.6809	3.2367	3.2367
C3	2.4583	1.3432		1.4938	2.8719	3.4100	2.1223	1.0886	2.1540	2.1411	2.1411
C4	3.8732	2.5226	1.4938		4.3654	4.7129	2.7893	2.2178	1.0924	1.0957	1.0957
O5	1.2225	2.3928	2.8719	4.3654		2.0212	3.3205	2.5328	4.8926	4.8532	4.8532
H6	1.1085	2.1916	3.4100	4.7129	2.0212		2.4501	3.7109	4.7891	5.3656	5.3656
H7	2.2006	1.0875	2.1223	2.7893	3.3205	2.4501		3.0625	2.4958	3.5526	3.5526
H8	2.6208	2.0780	1.0886	2.2178	2.5328	3.7109	3.0625		3.1135	2.5762	2.5762
H9	4.1523	2.6809	2.1540	1.0924	4.8926	4.7891	2.4958	3.1135		1.7760	1.7760
H10	4.4875	3.2367	2.1411	1.0957	4.8532	5.3656	3.5526	2.5762	1.7760		1.7564
H11	4.4875	3.2367	2.1411	1.0957	4.8532	5.3656	3.5526	2.5762	1.7760	1.7564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.276	C1	C2	H7	117.436
C2	C1	O5	124.624	C2	C1	H6	115.210
C2	C3	C4	125.458	C2	C3	H8	117.032
C3	C2	H7	121.288	C3	C4	H9	111.858
C3	C4	H10	110.613	C3	C4	H11	110.613
C4	C3	H8	117.511	O5	C1	H6	120.166
H9	C4	H10	108.519	H9	C4	H11	108.519
H10	C4	H11	106.540

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

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	0.263
2	C	-0.237
3	C	-0.066
4	C	-0.513
5	O	-0.459
6	H	0.126
7	H	0.158
8	H	0.199
9	H	0.172
10	H	0.180
11	H	0.180

	x	y	z
x	9.326	-1.066	0.000
y	-1.066	7.038	0.000
z	0.000	0.000	3.537

<r²>	146.822
(<r²>)^1/2	12.117

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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