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	hartrees
Energy at 0K	-41.108697
Energy at 298.15K	-41.114698
Nuclear repulsion energy	83.715156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3383	3038	7.46
2	A'	3368	3025	27.93
3	A'	3310	2972	35.55
4	A'	3221	2892	33.95
5	A'	3191	2866	173.22
6	A'	1969	1768	264.91
7	A'	1856	1666	202.78
8	A'	1613	1448	23.83
9	A'	1548	1390	1.95
10	A'	1535	1378	18.00
11	A'	1431	1285	2.09
12	A'	1417	1273	26.43
13	A'	1220	1095	6.91
14	A'	1093	982	24.71
15	A'	960	862	17.50
16	A'	780	700	56.18
17	A'	412	370	4.14
18	A'	215	193	6.29
19	A"	3278	2944	40.53
20	A"	1608	1444	7.86
21	A"	1200	1077	8.59
22	A"	1142	1025	19.05
23	A"	1109	996	30.33
24	A"	861	773	1.94
25	A"	257	230	9.01
26	A"	216	194	0.36
27	A"	149	134	11.11

Atom	x (Å)	y (Å)	z (Å)
C1	-1.491	0.548	0.000
C2	0.000	0.694	0.000
C3	0.810	-0.385	0.000
C4	2.322	-0.330	0.000
O5	-2.083	-0.501	0.000
H6	-2.051	1.495	0.000
H7	0.399	1.700	0.000
H8	0.347	-1.363	0.000
H9	2.686	0.696	0.000
H10	2.717	-0.844	0.879
H11	2.717	-0.844	-0.879

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4978	2.4829	3.9127	1.2048	1.1005	2.2130	2.6511	4.1793	4.5180	4.5180
C2	1.4978		1.3495	2.5379	2.4014	2.2020	1.0822	2.0860	2.6860	3.2432	3.2432
C3	2.4829	1.3495		1.5131	2.8954	3.4239	2.1254	1.0819	2.1654	2.1491	2.1491
C4	3.9127	2.5379	1.5131		4.4084	4.7389	2.7963	2.2292	1.0889	1.0923	1.0923
O5	1.2048	2.4014	2.8954	4.4084		1.9965	3.3173	2.5780	4.9169	4.8915	4.8915
H6	1.1005	2.2020	3.4239	4.7389	1.9965		2.4587	3.7308	4.8040	5.3830	5.3830
H7	2.2130	1.0822	2.1254	2.7963	3.3173	2.4587		3.0634	2.4975	3.5519	3.5519
H8	2.6511	2.0860	1.0819	2.2292	2.5780	3.7308	3.0634		3.1165	2.5805	2.5805
H9	4.1793	2.6860	2.1654	1.0889	4.9169	4.8040	2.4975	3.1165		1.7739	1.7739
H10	4.5180	3.2432	2.1491	1.0923	4.8915	5.3830	3.5519	2.5805	1.7739		1.7589
H11	4.5180	3.2432	2.1491	1.0923	4.8915	5.3830	3.5519	2.5805	1.7739	1.7589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.304	C1	C2	H7	117.225
C2	C1	O5	125.034	C2	C1	H6	115.026
C2	C3	C4	124.797	C2	C3	H8	117.748
C3	C2	H7	121.470	C3	C4	H9	111.614
C3	C4	H10	110.099	C3	C4	H11	110.099
C4	C3	H8	117.455	O5	C1	H6	119.940
H9	C4	H10	108.832	H9	C4	H11	108.832
H10	C4	H11	107.249

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	-0.155
2	C	-0.169
3	C	-0.226
4	C	-0.354
5	O	-0.211
6	H	0.146
7	H	0.283
8	H	0.299
9	H	0.142
10	H	0.123
11	H	0.123

	x	y	z	Total
	3.018	1.713	0.000	3.470
CHELPG
AIM
ESP

	x	y	z
x	8.907	-1.206	0.000
y	-1.206	6.789	0.000
z	0.000	0.000	3.957

<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)