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	hartrees
Energy at 0K	-229.860452
Energy at 298.15K	-229.866522
Nuclear repulsion energy	156.404881

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3316	3012	8.85
2	A'	3307	3004	13.57
3	A'	3246	2949	23.33
4	A'	3162	2873	21.53
5	A'	3106	2821	159.70
6	A'	1980	1799	215.30
7	A'	1841	1673	197.49
8	A'	1601	1454	23.94
9	A'	1551	1409	11.13
10	A'	1533	1392	5.13
11	A'	1431	1300	2.01
12	A'	1423	1293	34.55
13	A'	1215	1104	6.23
14	A'	1090	990	25.11
15	A'	955	867	20.30
16	A'	793	720	59.98
17	A'	421	382	4.12
18	A'	221	201	5.81
19	A"	3211	2918	25.15
20	A"	1596	1450	8.24
21	A"	1192	1083	3.20
22	A"	1150	1045	9.16
23	A"	1097	997	39.23
24	A"	850	772	1.22
25	A"	261	237	7.40
26	A"	219	199	0.07
27	A"	152	138	9.11

Atom	x (Å)	y (Å)	z (Å)
C1	-1.476	0.539	0.000
C2	0.000	0.684	0.000
C3	0.799	-0.371	0.000
C4	2.295	-0.329	0.000
O5	-2.057	-0.495	0.000
H6	-2.033	1.483	0.000
H7	0.393	1.687	0.000
H8	0.338	-1.346	0.000
H9	2.671	0.688	0.000
H10	2.685	-0.844	0.874
H11	2.685	-0.844	-0.874

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4828	2.4503	3.8695	1.1863	1.0967	2.1934	2.6154	4.1489	4.4710	4.4710
C2	1.4828		1.3235	2.5087	2.3706	2.1850	1.0778	2.0574	2.6705	3.2107	3.2107
C3	2.4503	1.3235		1.4965	2.8586	3.3858	2.0982	1.0783	2.1500	2.1316	2.1316
C4	3.8695	2.5087	1.4965		4.3550	4.6927	2.7720	2.2058	1.0836	1.0869	1.0869
O5	1.1863	2.3706	2.8586	4.3550		1.9788	3.2810	2.5408	4.8729	4.8342	4.8342
H6	1.0967	2.1850	3.3858	4.6927	1.9788		2.4350	3.6913	4.7708	5.3335	5.3335
H7	2.1934	1.0778	2.0982	2.7720	3.2810	2.4350		3.0336	2.4872	3.5252	3.5252
H8	2.6154	2.0574	1.0783	2.2058	2.5408	3.6913	3.0336		3.0946	2.5545	2.5545
H9	4.1489	2.6705	2.1500	1.0836	4.8729	4.7708	2.4872	3.0946		1.7638	1.7638
H10	4.4710	3.2107	2.1316	1.0869	4.8342	5.3335	3.5252	2.5545	1.7638		1.7478
H11	4.4710	3.2107	2.1316	1.0869	4.8342	5.3335	3.5252	2.5545	1.7638	1.7478

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.549	C1	C2	H7	116.989
C2	C1	O5	124.920	C2	C1	H6	114.965
C2	C3	C4	125.533	C2	C3	H8	117.504
C3	C2	H7	121.462	C3	C4	H9	111.880
C3	C4	H10	110.192	C3	C4	H11	110.192
C4	C3	H8	116.963	O5	C1	H6	120.115
H9	C4	H10	108.703	H9	C4	H11	108.703
H10	C4	H11	107.030

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

using model chemistry: HF/6-311G**

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	0.344
2	C	-0.301
3	C	-0.055
4	C	-0.207
5	O	-0.402
6	H	0.067
7	H	0.100
8	H	0.132
9	H	0.100
10	H	0.111
11	H	0.111

	x	y	z	Total
	2.829	1.574	0.000	3.237
CHELPG
AIM
ESP

	x	y	z
x	8.907	-1.170	0.000
y	-1.170	7.197	0.000
z	0.000	0.000	4.022

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311G**

States and conformations

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