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	hartrees
Energy at 0K	-228.707050
Energy at 298.15K	-228.713016
Nuclear repulsion energy	155.821736

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	3073	5.43
2	A'	3076	3026	6.98
3	A'	3047	2997	1.21
4	A'	2968	2919	2.02
5	A'	2834	2787	161.92
6	A'	1725	1696	30.33
7	A'	1645	1618	163.04
8	A'	1477	1453	40.07
9	A'	1403	1380	2.19
10	A'	1395	1372	25.32
11	A'	1312	1290	3.62
12	A'	1289	1268	38.31
13	A'	1151	1132	4.27
14	A'	1032	1015	6.93
15	A'	900	885	47.98
16	A'	754	742	28.24
17	A'	406	399	3.80
18	A'	206	203	6.53
19	A"	3022	2973	2.51
20	A"	1472	1448	16.19
21	A"	1074	1057	1.20
22	A"	1047	1030	0.18
23	A"	1000	984	50.73
24	A"	790	777	0.05
25	A"	302	297	5.57
26	A"	221	218	2.38
27	A"	170	167	4.35

Atom	x (Å)	y (Å)	z (Å)
C1	-1.450	0.564	0.000
C2	0.000	0.744	0.000
C3	0.778	-0.348	0.000
C4	2.254	-0.368	0.000
O5	-2.006	-0.543	0.000
H6	-2.034	1.518	0.000
H7	0.409	1.760	0.000
H8	0.232	-1.307	0.000
H9	2.680	0.650	0.000
H10	2.637	-0.913	0.885
H11	2.637	-0.913	-0.885

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4607	2.4063	3.8186	1.2390	1.1191	2.2102	2.5151	4.1304	4.4343	4.4343
C2	1.4607		1.3399	2.5129	2.3837	2.1760	1.0956	2.0636	2.6816	3.2376	3.2376
C3	2.4063	1.3399		1.4762	2.7909	3.3739	2.1398	1.1036	2.1479	2.1356	2.1356
C4	3.8186	2.5129	1.4762		4.2638	4.6838	2.8166	2.2291	1.1032	1.1079	1.1079
O5	1.2390	2.3837	2.7909	4.2638		2.0616	3.3375	2.3652	4.8359	4.7415	4.7415
H6	1.1191	2.1760	3.3739	4.6838	2.0616		2.4542	3.6213	4.7929	5.3393	5.3393
H7	2.2102	1.0956	2.1398	2.8166	3.3375	2.4542		3.0721	2.5283	3.5909	3.5909
H8	2.5151	2.0636	1.1036	2.2291	2.3652	3.6213	3.0721		3.1337	2.5928	2.5928
H9	4.1304	2.6816	2.1479	1.1032	4.8359	4.7929	2.5283	3.1337		1.7964	1.7964
H10	4.4343	3.2376	2.1356	1.1079	4.7415	5.3393	3.5909	2.5928	1.7964		1.7704
H11	4.4343	3.2376	2.1356	1.1079	4.7415	5.3393	3.5909	2.5928	1.7964	1.7704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.387	C1	C2	H7	118.988
C2	C1	O5	123.798	C2	C1	H6	114.370
C2	C3	C4	126.264	C2	C3	H8	114.900
C3	C2	H7	122.625	C3	C4	H9	111.939
C3	C4	H10	110.653	C3	C4	H11	110.653
C4	C3	H8	118.835	O5	C1	H6	121.832
H9	C4	H10	108.666	H9	C4	H11	108.666
H10	C4	H11	106.062

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

using model chemistry: LSDA/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	0.161
2	C	-0.286
3	C	-0.124
4	C	-0.701
5	O	-0.387
6	H	0.169
7	H	0.205
8	H	0.236
9	H	0.231
10	H	0.248
11	H	0.248

	x	y	z	Total
	2.743	1.133	0.000	2.968
CHELPG
AIM
ESP

	x	y	z
x	9.328	-1.219	0.000
y	-1.219	6.857	0.000
z	0.000	0.000	3.076

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G

States and conformations

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