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	hartrees
Energy at 0K	-229.959428
Energy at 298.15K	-229.965425
Nuclear repulsion energy	154.885928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3192	3080	11.57
2	A'	3158	3047	3.49
3	A'	3123	3014	11.23
4	A'	3037	2930	8.82
5	A'	2932	2829	168.28
6	A'	1743	1682	28.16
7	A'	1659	1600	157.67
8	A'	1546	1492	32.20
9	A'	1463	1412	10.35
10	A'	1454	1403	2.41
11	A'	1367	1319	5.47
12	A'	1346	1299	28.12
13	A'	1151	1111	5.52
14	A'	1037	1001	15.80
15	A'	907	875	33.74
16	A'	755	729	36.20
17	A'	406	392	2.76
18	A'	211	204	6.05
19	A"	3077	2969	11.29
20	A"	1545	1491	10.52
21	A"	1118	1079	0.45
22	A"	1077	1039	2.47
23	A"	1036	999	42.41
24	A"	810	782	0.13
25	A"	292	282	7.63
26	A"	218	210	0.77
27	A"	167	161	3.94

Atom	x (Å)	y (Å)	z (Å)
C1	-1.467	0.560	0.000
C2	0.000	0.720	0.000
C3	0.792	-0.360	0.000
C4	2.292	-0.349	0.000
O5	-2.052	-0.532	0.000
H6	-2.024	1.515	0.000
H7	0.398	1.730	0.000
H8	0.296	-1.330	0.000
H9	2.689	0.670	0.000
H10	2.679	-0.878	0.882
H11	2.679	-0.878	-0.882

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4761	2.4394	3.8679	1.2383	1.1057	2.2019	2.5849	4.1581	4.4758	4.4758
C2	1.4761		1.3395	2.5295	2.4041	2.1745	1.0855	2.0717	2.6898	3.2415	3.2415
C3	2.4394	1.3395		1.5001	2.8498	3.3832	2.1270	1.0897	2.1585	2.1458	2.1458
C4	3.8679	2.5295	1.5001		4.3485	4.7018	2.8133	2.2239	1.0938	1.0984	1.0984
O5	1.2383	2.4041	2.8498	4.3485		2.0468	3.3345	2.4807	4.8916	4.8249	4.8249
H6	1.1057	2.1745	3.3832	4.7018	2.0468		2.4313	3.6713	4.7886	5.3497	5.3497
H7	2.2019	1.0855	2.1270	2.8133	3.3345	2.4313		3.0621	2.5252	3.5755	3.5755
H8	2.5849	2.0717	1.0897	2.2239	2.4807	3.6713	3.0621		3.1188	2.5801	2.5801
H9	4.1581	2.6898	2.1585	1.0938	4.8916	4.7886	2.5252	3.1188		1.7816	1.7816
H10	4.4758	3.2415	2.1458	1.0984	4.8249	5.3497	3.5755	2.5801	1.7816		1.7635
H11	4.4758	3.2415	2.1458	1.0984	4.8249	5.3497	3.5755	2.5801	1.7816	1.7635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.012	C1	C2	H7	117.735
C2	C1	O5	124.445	C2	C1	H6	113.994
C2	C3	C4	125.860	C2	C3	H8	116.671
C3	C2	H7	122.253	C3	C4	H9	111.685
C3	C4	H10	110.385	C3	C4	H11	110.385
C4	C3	H8	117.469	O5	C1	H6	121.561
H9	C4	H10	108.722	H9	C4	H11	108.722
H10	C4	H11	106.796

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

using model chemistry: B3LYP/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	0.240
2	C	-0.291
3	C	-0.105
4	C	-0.613
5	O	-0.437
6	H	0.156
7	H	0.186
8	H	0.221
9	H	0.206
10	H	0.218
11	H	0.218

	x	y	z	Total
	2.655	1.247	0.000	2.933
CHELPG
AIM
ESP

	x	y	z
x	8.923	-1.120	0.000
y	-1.120	6.686	0.000
z	0.000	0.000	3.008

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/3-21G

States and conformations

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