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	hartrees
Energy at 0K	-231.174925
Energy at 298.15K	-231.180655
HF Energy	-231.174925
Nuclear repulsion energy	154.869476

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3097	3053	28.70
2	A'	3091	3048	1.95
3	A'	3059	3016	14.61
4	A'	2965	2924	14.01
5	A'	2803	2764	201.10
6	A'	1725	1701	85.33
7	A'	1630	1607	226.04
8	A'	1453	1432	34.31
9	A'	1401	1382	3.29
10	A'	1375	1356	2.09
11	A'	1299	1281	5.69
12	A'	1293	1275	20.53
13	A'	1119	1103	3.28
14	A'	1008	994	12.84
15	A'	873	861	37.14
16	A'	731	721	39.15
17	A'	389	384	2.65
18	A'	197	195	4.65
19	A"	3009	2967	12.62
20	A"	1445	1425	7.13
21	A"	1050	1035	1.69
22	A"	1006	992	0.64
23	A"	983	969	28.83
24	A"	753	743	0.06
25	A"	234	231	2.99
26	A"	195	192	0.84
27	A"	142	140	5.25

Atom	x (Å)	y (Å)	z (Å)
C1	-1.471	0.558	0.000
C2	0.000	0.684	0.000
C3	0.814	-0.384	0.000
C4	2.303	-0.339	0.000
O5	-2.088	-0.492	0.000
H6	-2.017	1.531	0.000
H7	0.408	1.695	0.000
H8	0.344	-1.368	0.000
H9	2.685	0.686	0.000
H10	2.704	-0.864	0.877
H11	2.704	-0.864	-0.877

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4762	2.4719	3.8789	1.2185	1.1160	2.1957	2.6461	4.1577	4.4967	4.4967
C2	1.4762		1.3436	2.5201	2.3971	2.1877	1.0896	2.0808	2.6850	3.2371	3.2371
C3	2.4719	1.3436		1.4894	2.9049	3.4186	2.1184	1.0904	2.1550	2.1377	2.1377
C4	3.8789	2.5201	1.4894		4.3942	4.7076	2.7798	2.2132	1.0933	1.0981	1.0981
O5	1.2185	2.3971	2.9049	4.3942		2.0247	3.3188	2.5850	4.9167	4.8863	4.8863
H6	1.1160	2.1877	3.4186	4.7076	2.0247		2.4305	3.7388	4.7776	5.3662	5.3662
H7	2.1957	1.0896	2.1184	2.7798	3.3188	2.4305		3.0633	2.4908	3.5482	3.5482
H8	2.6461	2.0808	1.0904	2.2132	2.5850	3.7388	3.0633		3.1143	2.5678	2.5678
H9	4.1577	2.6850	2.1550	1.0933	4.9167	4.7776	2.4908	3.1143		1.7808	1.7808
H10	4.4967	3.2371	2.1377	1.0981	4.8863	5.3662	3.5482	2.5678	1.7808		1.7538
H11	4.4967	3.2371	2.1377	1.0981	4.8863	5.3662	3.5482	2.5678	1.7808	1.7538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.937	C1	C2	H7	117.073
C2	C1	O5	124.211	C2	C1	H6	117.911
C2	C3	C4	124.925	C2	C3	H8	117.090
C3	C2	H7	119.990	C3	C4	H9	111.590
C3	C4	H10	110.725	C3	C4	H11	110.725
C4	C3	H8	117.985	O5	C1	H6	117.878
H9	C4	H10	108.430	H9	C4	H11	108.430
H10	C4	H11	106.779

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

using model chemistry: B97D3/cc-pVTZ

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	0.133
2	C	-0.141
3	C	-0.039
4	C	-0.230
5	O	-0.259
6	H	0.032
7	H	0.100
8	H	0.120
9	H	0.089
10	H	0.098
11	H	0.098

	x	y	z	Total
	3.007	1.198	0.000	3.237
CHELPG
AIM
ESP

	x	y	z
x	11.196	-1.238	0.000
y	-1.238	8.106	0.000
z	0.000	0.000	4.828

<r²>	147.917
(<r²>)^1/2	12.162

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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