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	hartrees
Energy at 0K	-231.168445
Energy at 298.15K	-231.174222
HF Energy	-231.168445
Nuclear repulsion energy	155.235164

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3203	3051	17.07
2	A'	3197	3045	2.00
3	A'	3159	3009	14.48
4	A'	3060	2915	14.17
5	A'	2955	2815	148.47
6	A'	1825	1738	144.91
7	A'	1726	1644	229.01
8	A'	1496	1425	31.38
9	A'	1445	1376	6.07
10	A'	1423	1355	1.21
11	A'	1333	1270	3.29
12	A'	1327	1264	27.91
13	A'	1149	1094	5.12
14	A'	1041	992	16.82
15	A'	904	862	31.44
16	A'	747	712	44.89
17	A'	399	380	2.90
18	A'	202	193	5.51
19	A"	3128	2979	9.54
20	A"	1484	1414	10.79
21	A"	1084	1033	1.93
22	A"	1041	992	0.96
23	A"	1002	954	42.66
24	A"	771	734	0.50
25	A"	235	224	6.00
26	A"	197	188	0.37
27	A"	126	120	7.42

Atom	x (Å)	y (Å)	z (Å)
C1	-1.463	0.581	0.000
C2	0.000	0.688	0.000
C3	0.799	-0.395	0.000
C4	2.297	-0.353	0.000
O5	-2.069	-0.486	0.000
H6	-2.056	1.504	0.000
H7	0.427	1.688	0.000
H8	0.315	-1.369	0.000
H9	2.670	0.673	0.000
H10	2.697	-0.866	0.881
H11	2.697	-0.866	-0.881

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4668	2.4637	3.8744	1.2273	1.0966	2.1903	2.6390	4.1337	4.4921	4.4921
C2	1.4668		1.3457	2.5218	2.3784	2.2119	1.0877	2.0805	2.6698	3.2350	3.2350
C3	2.4637	1.3457		1.4987	2.8688	3.4287	2.1161	1.0873	2.1544	2.1451	2.1451
C4	3.8744	2.5218	1.4987		4.3675	4.7324	2.7682	2.2272	1.0919	1.0949	1.0949
O5	1.2273	2.3784	2.8688	4.3675		1.9901	3.3099	2.5417	4.8780	4.8614	4.8614
H6	1.0966	2.2119	3.4287	4.7324	1.9901		2.4897	3.7247	4.7979	5.3837	5.3837
H7	2.1903	1.0877	2.1161	2.7682	3.3099	2.4897		3.0589	2.4615	3.5288	3.5288
H8	2.6390	2.0805	1.0873	2.2272	2.5417	3.7247	3.0589		3.1168	2.5893	2.5893
H9	4.1337	2.6698	2.1544	1.0919	4.8780	4.7979	2.4615	3.1168		1.7735	1.7735
H10	4.4921	3.2350	2.1451	1.0949	4.8614	5.3837	3.5288	2.5893	1.7735		1.7612
H11	4.4921	3.2350	2.1451	1.0949	4.8614	5.3837	3.5288	2.5893	1.7735	1.7612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.259	C1	C2	H7	117.280
C2	C1	O5	123.723	C2	C1	H6	118.564
C2	C3	C4	124.808	C2	C3	H8	117.155
C3	C2	H7	120.461	C3	C4	H9	111.568
C3	C4	H10	110.634	C3	C4	H11	110.634
C4	C3	H8	118.037	O5	C1	H6	117.714
H9	C4	H10	108.389	H9	C4	H11	108.389
H10	C4	H11	107.078

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

using model chemistry: wB97X-D/cc-pVDZ

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	0.097
2	C	-0.007
3	C	0.065
4	C	-0.737
5	O	-0.411
6	H	0.120
7	H	0.151
8	H	0.191
9	H	0.169
10	H	0.181
11	H	0.181

	x	y	z	Total
	3.052	1.485	0.000	3.393
CHELPG
AIM
ESP

	x	y	z
x	10.300	-1.063	0.000
y	-1.063	7.872	0.000
z	0.000	0.000	4.960

<r²>	147.050
(<r²>)^1/2	12.126

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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