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	hartrees
Energy at 0K	-229.832314
Energy at 298.15K	-229.838339
Nuclear repulsion energy	155.891205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3331	3033	7.21
2	A'	3322	3025	12.59
3	A'	3257	2966	21.79
4	A'	3165	2882	20.55
5	A'	3119	2840	136.80
6	A'	1952	1778	221.49
7	A'	1837	1673	223.50
8	A'	1579	1438	25.00
9	A'	1533	1396	9.27
10	A'	1515	1379	5.33
11	A'	1422	1295	1.95
12	A'	1411	1285	33.68
13	A'	1212	1104	6.73
14	A'	1092	994	23.19
15	A'	952	867	21.56
16	A'	788	718	59.44
17	A'	419	382	4.42
18	A'	218	198	5.81
19	A"	3222	2934	19.36
20	A"	1573	1433	7.41
21	A"	1178	1073	4.75
22	A"	1138	1036	4.90
23	A"	1080	983	38.61
24	A"	836	761	1.49
25	A"	254	231	4.82
26	A"	220	200	0.54
27	A"	138	126	9.23

Atom	x (Å)	y (Å)	z (Å)
C1	-1.477	0.543	0.000
C2	0.000	0.683	0.000
C3	0.804	-0.376	0.000
C4	2.301	-0.329	0.000
O5	-2.066	-0.494	0.000
H6	-2.036	1.491	0.000
H7	0.395	1.691	0.000
H8	0.344	-1.357	0.000
H9	2.673	0.694	0.000
H10	2.692	-0.846	0.878
H11	2.692	-0.846	-0.878

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4834	2.4590	3.8767	1.1927	1.1012	2.1960	2.6312	4.1530	4.4810	4.4810
C2	1.4834		1.3295	2.5132	2.3780	2.1905	1.0828	2.0682	2.6735	3.2180	3.2180
C3	2.4590	1.3295		1.4972	2.8731	3.3990	2.1069	1.0834	2.1538	2.1346	2.1346
C4	3.8767	2.5132	1.4972		4.3703	4.7030	2.7767	2.2103	1.0885	1.0917	1.0917
O5	1.1927	2.3780	2.8731	4.3703		1.9858	3.2914	2.5602	4.8865	4.8518	4.8518
H6	1.1012	2.1905	3.3990	4.7030	1.9858		2.4390	3.7116	4.7763	5.3467	5.3467
H7	2.1960	1.0828	2.1069	2.7767	3.2914	2.4390		3.0480	2.4868	3.5330	3.5330
H8	2.6312	2.0682	1.0834	2.2103	2.5602	3.7116	3.0480		3.1035	2.5585	2.5585
H9	4.1530	2.6735	2.1538	1.0885	4.8865	4.7763	2.4868	3.1035		1.7728	1.7728
H10	4.4810	3.2180	2.1346	1.0917	4.8518	5.3467	3.5330	2.5585	1.7728		1.7565
H11	4.4810	3.2180	2.1346	1.0917	4.8518	5.3467	3.5330	2.5585	1.7728	1.7565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.811	C1	C2	H7	116.817
C2	C1	O5	125.044	C2	C1	H6	115.090
C2	C3	C4	125.417	C2	C3	H8	117.639
C3	C2	H7	121.372	C3	C4	H9	111.831
C3	C4	H10	110.085	C3	C4	H11	110.085
C4	C3	H8	116.944	O5	C1	H6	119.866
H9	C4	H10	108.799	H9	C4	H11	108.799
H10	C4	H11	107.111

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

using model chemistry: HF/aug-cc-pVDZ

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	0.652
2	C	0.572
3	C	0.226
4	C	0.235
5	O	-0.706
6	H	-0.125
7	H	-0.476
8	H	-0.420
9	H	-0.117
10	H	0.080
11	H	0.080

	x	y	z	Total
	3.005	1.625	0.000	3.417
CHELPG
AIM
ESP

	x	y	z
x	10.065	-1.076	0.000
y	-1.076	7.802	0.000
z	0.000	0.000	5.463

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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