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	hartrees
Energy at 0K	-231.178009
Energy at 298.15K	-231.183711
HF Energy	-231.178009
Nuclear repulsion energy	154.808740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3096	3048	25.69
2	A'	3090	3042	3.31
3	A'	3058	3012	13.88
4	A'	2965	2919	13.87
5	A'	2809	2766	188.13
6	A'	1716	1689	92.44
7	A'	1625	1600	248.20
8	A'	1452	1429	36.41
9	A'	1399	1378	3.40
10	A'	1374	1353	2.35
11	A'	1297	1277	6.34
12	A'	1292	1272	20.37
13	A'	1118	1101	3.08
14	A'	1008	993	12.46
15	A'	873	859	37.04
16	A'	729	718	39.54
17	A'	388	382	2.64
18	A'	196	193	4.74
19	A"	3009	2963	10.61
20	A"	1444	1422	7.50
21	A"	1049	1033	2.08
22	A"	1004	988	0.52
23	A"	980	965	30.76
24	A"	752	740	0.11
25	A"	229	225	2.71
26	A"	192	189	0.90
27	A"	134	132	5.77

Atom	x (Å)	y (Å)	z (Å)
C1	-1.470	0.559	0.000
C2	0.000	0.681	0.000
C3	0.816	-0.387	0.000
C4	2.305	-0.336	0.000
O5	-2.093	-0.490	0.000
H6	-2.015	1.532	0.000
H7	0.407	1.692	0.000
H8	0.350	-1.372	0.000
H9	2.684	0.689	0.000
H10	2.706	-0.861	0.877
H11	2.706	-0.861	-0.877

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4754	2.4744	3.8798	1.2196	1.1153	2.1931	2.6537	4.1562	4.4978	4.4978
C2	1.4754		1.3441	2.5194	2.3984	2.1872	1.0896	2.0829	2.6839	3.2361	3.2361
C3	2.4744	1.3441		1.4892	2.9114	3.4201	2.1181	1.0904	2.1549	2.1369	2.1369
C4	3.8798	2.5194	1.4892		4.4006	4.7064	2.7773	2.2121	1.0932	1.0980	1.0980
O5	1.2196	2.3984	2.9114	4.4006		2.0235	3.3184	2.5976	4.9203	4.8931	4.8931
H6	1.1153	2.1872	3.4201	4.7064	2.0235		2.4275	3.7453	4.7738	5.3653	5.3653
H7	2.1931	1.0896	2.1181	2.7773	3.3184	2.4275		3.0644	2.4875	3.5456	3.5456
H8	2.6537	2.0829	1.0904	2.2121	2.5976	3.7453	3.0644		3.1135	2.5657	2.5657
H9	4.1562	2.6839	2.1549	1.0932	4.9203	4.7738	2.4875	3.1135		1.7810	1.7810
H10	4.4978	3.2361	2.1369	1.0980	4.8931	5.3653	3.5456	2.5657	1.7810		1.7539
H11	4.4978	3.2361	2.1369	1.0980	4.8931	5.3653	3.5456	2.5657	1.7810	1.7539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.643	C1	C2	H7	116.720
C2	C1	O5	125.470	C2	C1	H6	114.460
C2	C3	C4	125.479	C2	C3	H8	117.275
C3	C2	H7	120.637	C3	C4	H9	112.216
C3	C4	H10	110.463	C3	C4	H11	110.463
C4	C3	H8	117.245	O5	C1	H6	120.071
H9	C4	H10	108.739	H9	C4	H11	108.739
H10	C4	H11	106.007

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

using model chemistry: B97D3/aug-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	0.107
2	C	-0.130
3	C	-0.044
4	C	-0.414
5	O	-0.688
6	H	0.360
7	H	0.125
8	H	0.197
9	H	0.177
10	H	0.155
11	H	0.155

	x	y	z	Total
	3.145	1.245	0.000	3.382
CHELPG
AIM
ESP

	x	y	z
x	11.964	-1.153	0.000
y	-1.153	8.620	0.000
z	0.000	0.000	5.784

<r²>	148.309
(<r²>)^1/2	12.178

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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