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	hartrees
Energy at 0K	-229.817834
Energy at 298.15K	-229.823726
HF Energy	-229.817834
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3079	17.20
2	A'	3103	3050	6.79
3	A'	3072	3020	11.19
4	A'	2977	2926	11.20
5	A'	2836	2787	203.34
6	A'	1690	1662	27.65
7	A'	1602	1575	147.56
8	A'	1515	1489	40.48
9	A'	1429	1405	12.19
10	A'	1420	1396	1.90
11	A'	1339	1317	7.97
12	A'	1321	1298	23.67
13	A'	1129	1110	5.20
14	A'	1017	1000	12.69
15	A'	887	872	38.05
16	A'	741	728	32.75
17	A'	399	393	2.44
18	A'	208	205	5.80
19	A"	3021	2970	13.66
20	A"	1513	1488	10.32
21	A"	1084	1066	0.64
22	A"	1044	1026	1.37
23	A"	1005	988	43.20
24	A"	779	766	0.05
25	A"	285	280	6.97
26	A"	207	203	0.91
27	A"	156	154	3.90

Atom	x (Å)	y (Å)	z (Å)
C1	-1.470	0.562	0.000
C2	0.000	0.719	0.000
C3	0.800	-0.366	0.000
C4	2.301	-0.345	0.000
O5	-2.069	-0.533	0.000
H6	-2.021	1.530	0.000
H7	0.404	1.732	0.000
H8	0.306	-1.343	0.000
H9	2.692	0.681	0.000
H10	2.692	-0.876	0.885
H11	2.692	-0.876	-0.885

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4787	2.4523	3.8791	1.2478	1.1139	2.2094	2.6038	4.1641	4.4914	4.4914
C2	1.4787		1.3483	2.5356	2.4183	2.1773	1.0905	2.0844	2.6924	3.2517	3.2517
C3	2.4523	1.3483		1.5017	2.8731	3.3987	2.1357	1.0943	2.1629	2.1502	2.1502
C4	3.8791	2.5356	1.5017		4.3738	4.7113	2.8139	2.2311	1.0983	1.1035	1.1035
O5	1.2478	2.4183	2.8731	4.3738		2.0639	3.3533	2.5082	4.9131	4.8541	4.8541
H6	1.1139	2.1773	3.3987	4.7113	2.0639		2.4327	3.6964	4.7887	5.3647	5.3647
H7	2.2094	1.0905	2.1357	2.8139	3.3533	2.4327		3.0765	2.5185	3.5808	3.5808
H8	2.6038	2.0844	1.0943	2.2311	2.5082	3.6964	3.0765		3.1291	2.5877	2.5877
H9	4.1641	2.6924	2.1629	1.0983	4.9131	4.7887	2.5185	3.1291		1.7910	1.7910
H10	4.4914	3.2517	2.1502	1.1035	4.8541	5.3647	3.5808	2.5877	1.7910		1.7706
H11	4.4914	3.2517	2.1502	1.1035	4.8541	5.3647	3.5808	2.5877	1.7910	1.7706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.471	C1	C2	H7	117.604
C2	C1	O5	123.775	C2	C1	H6	116.614
C2	C3	C4	125.544	C2	C3	H8	116.607
C3	C2	H7	120.924	C3	C4	H9	111.621
C3	C4	H10	110.877	C3	C4	H11	110.877
C4	C3	H8	117.849	O5	C1	H6	119.611
H9	C4	H10	108.249	H9	C4	H11	108.249
H10	C4	H11	106.788

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

using model chemistry: B97D3/3-21G

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	0.223
2	C	-0.291
3	C	-0.116
4	C	-0.635
5	O	-0.431
6	H	0.158
7	H	0.195
8	H	0.229
9	H	0.215
10	H	0.226
11	H	0.226

	x	y	z	Total
	2.789	1.171	0.000	3.024
CHELPG
AIM
ESP

	x	y	z
x	9.423	-1.175	0.000
y	-1.175	6.815	0.000
z	0.000	0.000	3.063

<r²>	147.399
(<r²>)^1/2	12.141

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

using model chemistry: B97D3/3-21G

States and conformations

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