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	hartrees
Energy at 0K	-231.091926
Energy at 298.15K	-231.085134
HF Energy	-231.250065
Nuclear repulsion energy	155.288382

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3051	19.68
2	A'	3155	3045	0.58
3	A'	3116	3007	12.46
4	A'	3022	2917	12.29
5	A'	2883	2782	165.87
6	A'	1799	1736	100.04
7	A'	1688	1629	187.23
8	A'	1481	1430	25.57
9	A'	1440	1389	7.38
10	A'	1406	1356	0.44
11	A'	1325	1278	3.11
12	A'	1312	1266	22.74
13	A'	1139	1099	4.71
14	A'	1029	993	13.43
15	A'	891	860	31.38
16	A'	744	718	40.21
17	A'	394	380	3.22
18	A'	201	194	4.71
19	A"	3070	2963	11.21
20	A"	1476	1424	6.11
21	A"	1083	1046	1.69
22	A"	1048	1011	2.97
23	A"	1017	982	19.57
24	A"	781	754	0.00
25	A"	250	242	3.02
26	A"	211	203	0.63
27	A"	156	151	5.15

Atom	x (Å)	y (Å)	z (Å)
C1	-1.471	0.557	0.000
C2	0.000	0.693	0.000
C3	0.805	-0.376	0.000
C4	2.297	-0.348	0.000
O5	-2.071	-0.495	0.000
H6	-2.025	1.522	0.000
H7	0.402	1.704	0.000
H8	0.326	-1.354	0.000
H9	2.690	0.672	0.000
H10	2.693	-0.875	0.877
H11	2.693	-0.875	-0.877

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4770	2.4598	3.8746	1.2115	1.1128	2.1962	2.6229	4.1623	4.4895	4.4895
C2	1.4770		1.3384	2.5216	2.3875	2.1883	1.0877	2.0729	2.6900	3.2372	3.2372
C3	2.4598	1.3384		1.4918	2.8784	3.4078	2.1182	1.0892	2.1565	2.1405	2.1405
C4	3.8746	2.5216	1.4918		4.3699	4.7090	2.7922	2.2130	1.0930	1.0973	1.0973
O5	1.2115	2.3875	2.8784	4.3699		2.0178	3.3094	2.5457	4.9017	4.8585	4.8585
H6	1.1128	2.1883	3.4078	4.7090	2.0178		2.4344	3.7146	4.7912	5.3642	5.3642
H7	2.1962	1.0877	2.1182	2.7922	3.3094	2.4344		3.0586	2.5093	3.5587	3.5587
H8	2.6229	2.0729	1.0892	2.2130	2.5457	3.7146	3.0586		3.1136	2.5694	2.5694
H9	4.1623	2.6900	2.1565	1.0930	4.9017	4.7912	2.5093	3.1136		1.7783	1.7783
H10	4.4895	3.2372	2.1405	1.0973	4.8585	5.3642	3.5587	2.5694	1.7783		1.7541
H11	4.4895	3.2372	2.1405	1.0973	4.8585	5.3642	3.5587	2.5694	1.7783	1.7541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.628	C1	C2	H7	116.938
C2	C1	O5	124.879	C2	C1	H6	114.370
C2	C3	C4	125.781	C2	C3	H8	117.325
C3	C2	H7	121.434	C3	C4	H9	111.941
C3	C4	H10	110.523	C3	C4	H11	110.523
C4	C3	H8	116.894	O5	C1	H6	120.751
H9	C4	H10	108.613	H9	C4	H11	108.613
H10	C4	H11	106.446

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

using model chemistry: G4

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	0.132
2	C	-0.144
3	C	0.018
4	C	-0.437
5	O	-0.269
6	H	0.070
7	H	0.092
8	H	0.126
9	H	0.128
10	H	0.142
11	H	0.142

	x	y	z	Total
	2.780	1.229	0.000	3.040
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: G4

States and conformations

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