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	hartrees
Energy at 0K	-41.004861
Energy at 298.15K	-41.010920
Nuclear repulsion energy	83.372369

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3382	3049	23.27
2	A'	3380	3047	18.07
3	A'	3311	2985	43.03
4	A'	3251	2930	138.93
5	A'	3210	2893	43.67
6	A'	1854	1672	54.97
7	A'	1815	1636	352.78
8	A'	1625	1465	30.05
9	A'	1567	1413	0.43
10	A'	1529	1378	11.05
11	A'	1456	1312	3.99
12	A'	1445	1302	38.28
13	A'	1238	1116	9.24
14	A'	1122	1012	20.96
15	A'	979	882	14.08
16	A'	783	705	55.14
17	A'	418	377	4.25
18	A'	217	196	8.75
19	A"	3277	2954	48.56
20	A"	1619	1459	13.46
21	A"	1223	1102	2.97
22	A"	1145	1032	41.72
23	A"	1115	1005	22.42
24	A"	889	801	2.42
25	A"	272	245	15.16
26	A"	210	189	0.05
27	A"	150	135	13.05

Atom	x (Å)	y (Å)	z (Å)
C1	-1.484	0.566	0.000
C2	0.000	0.696	0.000
C3	0.812	-0.390	0.000
C4	2.325	-0.334	0.000
O5	-2.096	-0.506	0.000
H6	-2.047	1.501	0.000
H7	0.401	1.697	0.000
H8	0.351	-1.367	0.000
H9	2.691	0.690	0.000
H10	2.723	-0.846	0.878
H11	2.723	-0.846	-0.878

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4893	2.4867	3.9140	1.2346	1.0919	2.1986	2.6652	4.1764	4.5235	4.5235
C2	1.4893		1.3559	2.5435	2.4162	2.1994	1.0788	2.0929	2.6909	3.2503	3.2503
C3	2.4867	1.3559		1.5145	2.9103	3.4277	2.1272	1.0805	2.1670	2.1522	2.1522
C4	3.9140	2.5435	1.5145		4.4247	4.7418	2.7980	2.2282	1.0872	1.0911	1.0911
O5	1.2346	2.4162	2.9103	4.4247		2.0082	3.3306	2.5942	4.9340	4.9104	4.9104
H6	1.0919	2.1994	3.4277	4.7418	2.0082		2.4560	3.7388	4.8066	5.3882	5.3882
H7	2.1986	1.0788	2.1272	2.7980	3.3306	2.4560		3.0649	2.5013	3.5537	3.5537
H8	2.6652	2.0929	1.0805	2.2282	2.5942	3.7388	3.0649		3.1154	2.5827	2.5827
H9	4.1764	2.6909	2.1670	1.0872	4.9340	4.8066	2.5013	3.1154		1.7689	1.7689
H10	4.5235	3.2503	2.1522	1.0911	4.9104	5.3882	3.5537	2.5827	1.7689		1.7557
H11	4.5235	3.2503	2.1522	1.0911	4.9104	5.3882	3.5537	2.5827	1.7689	1.7557

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.776	C1	C2	H7	116.861
C2	C1	O5	124.744	C2	C1	H6	116.032
C2	C3	C4	124.679	C2	C3	H8	117.966
C3	C2	H7	121.363	C3	C4	H9	111.751
C3	C4	H10	110.318	C3	C4	H11	110.318
C4	C3	H8	117.355	O5	C1	H6	119.225
H9	C4	H10	108.594	H9	C4	H11	108.594
H10	C4	H11	107.130

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

using model chemistry: HF/CEP-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	-0.134
2	C	-0.144
3	C	-0.164
4	C	-0.383
5	O	-0.250
6	H	0.144
7	H	0.266
8	H	0.276
9	H	0.140
10	H	0.124
11	H	0.124

	x	y	z	Total
	3.434	2.041	0.000	3.994
CHELPG
AIM
ESP

	x	y	z
x	8.896	-1.114	0.000
y	-1.114	6.763	0.000
z	0.000	0.000	3.712

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/CEP-31G

States and conformations

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