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	hartrees
Energy at 0K	-231.198644
Energy at 298.15K	-231.204474
Nuclear repulsion energy	153.336689

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3067	26.36
2	A'	3174	3051	6.87
3	A'	3142	3020	18.42
4	A'	3029	2912	14.24
5	A'	2982	2867	145.53
6	A'	1710	1644	46.73
7	A'	1640	1577	260.70
8	A'	1508	1449	40.04
9	A'	1441	1385	11.09
10	A'	1430	1375	6.68
11	A'	1336	1285	7.78
12	A'	1329	1277	27.17
13	A'	1153	1109	6.59
14	A'	1053	1012	9.24
15	A'	906	871	28.89
16	A'	736	707	37.00
17	A'	393	378	2.71
18	A'	198	191	6.60
19	A"	3096	2977	20.88
20	A"	1502	1444	16.53
21	A"	1097	1054	0.21
22	A"	1045	1005	13.01
23	A"	1020	980	47.56
24	A"	802	770	0.48
25	A"	257	247	9.45
26	A"	201	193	0.45
27	A"	155	149	8.19

Atom	x (Å)	y (Å)	z (Å)
C1	-1.475	0.575	0.000
C2	0.000	0.697	0.000
C3	0.819	-0.387	0.000
C4	2.322	-0.347	0.000
O5	-2.109	-0.506	0.000
H6	-2.024	1.538	0.000
H7	0.407	1.708	0.000
H8	0.344	-1.371	0.000
H9	2.707	0.679	0.000
H10	2.722	-0.870	0.881
H11	2.722	-0.870	-0.881

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4804	2.4875	3.9078	1.2534	1.1082	2.1968	2.6637	4.1836	4.5257	4.5257
C2	1.4804		1.3586	2.5461	2.4281	2.1918	1.0897	2.0964	2.7071	3.2622	3.2622
C3	2.4875	1.3586		1.5041	2.9298	3.4332	2.1353	1.0924	2.1684	2.1523	2.1523
C4	3.9078	2.5461	1.5041		4.4338	4.7374	2.8092	2.2277	1.0955	1.1000	1.1000
O5	1.2534	2.4281	2.9298	4.4338		2.0460	3.3515	2.6004	4.9595	4.9239	4.9239
H6	1.1082	2.1918	3.4332	4.7374	2.0460		2.4370	3.7506	4.8086	5.3945	5.3945
H7	2.1968	1.0897	2.1353	2.8092	3.3515	2.4370		3.0796	2.5200	3.5755	3.5755
H8	2.6637	2.0964	1.0924	2.2277	2.6004	3.7506	3.0796		3.1282	2.5851	2.5851
H9	4.1836	2.7071	2.1684	1.0955	4.9595	4.8086	2.5200	3.1282		1.7821	1.7821
H10	4.5257	3.2622	2.1523	1.1000	4.9239	5.3945	3.5755	2.5851	1.7821		1.7621
H11	4.5257	3.2622	2.1523	1.1000	4.9239	5.3945	3.5755	2.5851	1.7821	1.7621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.319	C1	C2	H7	116.651
C2	C1	O5	125.092	C2	C1	H6	114.956
C2	C3	C4	125.522	C2	C3	H8	117.180
C3	C2	H7	121.030	C3	C4	H9	112.097
C3	C4	H10	110.527	C3	C4	H11	110.527
C4	C3	H8	117.298	O5	C1	H6	119.951
H9	C4	H10	108.526	H9	C4	H11	108.526
H10	C4	H11	106.444

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

using model chemistry: B3LYP/SDD

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	-0.059
2	C	-0.263
3	C	-0.041
4	C	-0.680
5	O	-0.241
6	H	0.158
7	H	0.224
8	H	0.248
9	H	0.214
10	H	0.221
11	H	0.221

	x	y	z	Total
	3.384	1.626	0.000	3.754
CHELPG
AIM
ESP

	x	y	z
x	9.703	-1.044	0.000
y	-1.044	6.881	0.000
z	0.000	0.000	3.681

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/SDD

States and conformations

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