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	hartrees
Energy at 0K	-231.168411
Energy at 298.15K	-231.174332
Nuclear repulsion energy	154.284905

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3063	21.64
2	A'	3170	3050	2.59
3	A'	3129	3010	15.99
4	A'	3030	2915	13.74
5	A'	2975	2862	157.05
6	A'	1735	1670	37.66
7	A'	1664	1600	224.10
8	A'	1528	1470	31.41
9	A'	1462	1406	6.06
10	A'	1449	1394	5.58
11	A'	1360	1308	2.81
12	A'	1352	1301	28.61
13	A'	1164	1120	5.64
14	A'	1065	1025	12.73
15	A'	922	887	28.42
16	A'	750	722	38.09
17	A'	404	388	3.12
18	A'	207	199	6.22
19	A"	3082	2965	15.84
20	A"	1522	1464	11.25
21	A"	1113	1071	0.00
22	A"	1051	1011	5.70
23	A"	1027	988	33.30
24	A"	805	774	0.04
25	A"	269	259	6.81
26	A"	208	200	0.37
27	A"	160	154	6.50

Atom	x (Å)	y (Å)	z (Å)
C1	-1.465	0.574	0.000
C2	0.000	0.696	0.000
C3	0.808	-0.383	0.000
C4	2.304	-0.349	0.000
O5	-2.089	-0.504	0.000
H6	-2.020	1.529	0.000
H7	0.409	1.704	0.000
H8	0.332	-1.364	0.000
H9	2.693	0.674	0.000
H10	2.706	-0.872	0.879
H11	2.706	-0.872	-0.879

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4696	2.4661	3.8801	1.2458	1.1046	2.1882	2.6432	4.1588	4.5007	4.5007
C2	1.4696		1.3482	2.5301	2.4091	2.1849	1.0881	2.0870	2.6932	3.2486	3.2486
C3	2.4661	1.3482		1.4961	2.8997	3.4139	2.1250	1.0906	2.1608	2.1477	2.1477
C4	3.8801	2.5301	1.4961		4.3956	4.7143	2.7941	2.2175	1.0944	1.0989	1.0989
O5	1.2458	2.4091	2.8997	4.3956		2.0341	3.3342	2.5697	4.9248	4.8885	4.8885
H6	1.1046	2.1849	3.4139	4.7143	2.0341		2.4354	3.7289	4.7900	5.3732	5.3732
H7	2.1882	1.0881	2.1250	2.7941	3.3342	2.4354		3.0695	2.5056	3.5616	3.5616
H8	2.6432	2.0870	1.0906	2.2175	2.5697	3.7289	3.0695		3.1186	2.5783	2.5783
H9	4.1588	2.6932	2.1608	1.0944	4.9248	4.7900	2.5056	3.1186		1.7783	1.7783
H10	4.5007	3.2486	2.1477	1.0989	4.8885	5.3732	3.5616	2.5783	1.7783		1.7580
H11	4.5007	3.2486	2.1477	1.0989	4.8885	5.3732	3.5616	2.5783	1.7783	1.7580

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.076	C1	C2	H7	116.853
C2	C1	O5	124.836	C2	C1	H6	115.422
C2	C3	C4	125.545	C2	C3	H8	117.297
C3	C2	H7	121.071	C3	C4	H9	112.116
C3	C4	H10	110.785	C3	C4	H11	110.785
C4	C3	H8	117.159	O5	C1	H6	119.742
H9	C4	H10	108.345	H9	C4	H11	108.345
H10	C4	H11	106.244

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

using model chemistry: B3LYP/6-31G

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	0.181
2	C	-0.144
3	C	-0.044
4	C	-0.471
5	O	-0.408
6	H	0.106
7	H	0.128
8	H	0.168
9	H	0.153
10	H	0.165
11	H	0.165

	x	y	z	Total
	3.147	1.444	0.000	3.462
CHELPG
AIM
ESP

	x	y	z
x	9.600	-1.073	0.000
y	-1.073	7.085	0.000
z	0.000	0.000	3.344

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/6-31G

States and conformations

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