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	hartrees
Energy at 0K	-42.150296
Energy at 298.15K	-42.156064
Nuclear repulsion energy	82.859281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3058	7.80
2	A'	3163	3055	19.14
3	A'	3127	3020	21.95
4	A'	3034	2930	18.69
5	A'	2922	2822	171.14
6	A'	1766	1705	120.49
7	A'	1688	1630	235.26
8	A'	1483	1432	31.57
9	A'	1415	1367	2.54
10	A'	1407	1359	2.47
11	A'	1316	1270	2.43
12	A'	1301	1257	20.21
13	A'	1134	1096	5.12
14	A'	1019	984	14.48
15	A'	889	859	29.85
16	A'	727	702	39.23
17	A'	384	371	3.08
18	A'	198	191	5.61
19	A"	3084	2978	25.20
20	A"	1477	1427	11.34
21	A"	1079	1042	8.59
22	A"	1031	996	28.47
23	A"	1012	977	26.10
24	A"	785	758	0.42
25	A"	248	240	7.31
26	A"	201	194	1.16
27	A"	156	151	7.55

Atom	x (Å)	y (Å)	z (Å)
C1	-1.491	0.564	0.000
C2	0.000	0.707	0.000
C3	0.818	-0.390	0.000
C4	2.331	-0.343	0.000
O5	-2.102	-0.507	0.000
H6	-2.057	1.530	0.000
H7	0.411	1.723	0.000
H8	0.335	-1.375	0.000
H9	2.709	0.692	0.000
H10	2.734	-0.868	0.887
H11	2.734	-0.868	-0.887

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4979	2.4983	3.9282	1.2326	1.1203	2.2278	2.6632	4.2021	4.5480	4.5480
C2	1.4979		1.3682	2.5565	2.4271	2.2160	1.0965	2.1083	2.7091	3.2770	3.2770
C3	2.4983	1.3682		1.5138	2.9223	3.4576	2.1519	1.0968	2.1788	2.1642	2.1642
C4	3.9282	2.5565	1.5138		4.4361	4.7714	2.8201	2.2471	1.1018	1.1064	1.1064
O5	1.2326	2.4271	2.9223	4.4361		2.0377	3.3599	2.5870	4.9582	4.9294	4.9294
H6	1.1203	2.2160	3.4576	4.7714	2.0377		2.4761	3.7634	4.8394	5.4306	5.4306
H7	2.2278	1.0965	2.1519	2.8201	3.3599	2.4761		3.0988	2.5184	3.5908	3.5908
H8	2.6632	2.1083	1.0968	2.2471	2.5870	3.7634	3.0988		3.1478	2.6068	2.6068
H9	4.2021	2.7091	2.1788	1.1018	4.9582	4.8394	2.5184	3.1478		1.7949	1.7949
H10	4.5480	3.2770	2.1642	1.1064	4.9294	5.4306	3.5908	2.6068	1.7949		1.7732
H11	4.5480	3.2770	2.1642	1.1064	4.9294	5.4306	3.5908	2.6068	1.7949	1.7732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.244	C1	C2	H7	117.511
C2	C1	O5	125.187	C2	C1	H6	114.881
C2	C3	C4	124.929	C2	C3	H8	117.154
C3	C2	H7	121.244	C3	C4	H9	111.853
C3	C4	H10	110.406	C3	C4	H11	110.406
C4	C3	H8	117.918	O5	C1	H6	119.932
H9	C4	H10	108.750	H9	C4	H11	108.750
H10	C4	H11	106.509

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

using model chemistry: B3LYP/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	-0.334
2	C	-0.100
3	C	-0.264
4	C	-0.503
5	O	-0.107
6	H	0.163
7	H	0.310
8	H	0.329
9	H	0.186
10	H	0.160
11	H	0.160

	x	y	z	Total
	3.107	1.490	0.000	3.445
CHELPG
AIM
ESP

	x	y	z
x	10.166	-1.193	0.000
y	-1.193	6.938	0.000
z	0.000	0.000	4.040

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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