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	hartrees
Energy at 0K	-231.193885
Energy at 298.15K	-231.199721
Nuclear repulsion energy	155.500280

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3044	27.43
2	A'	3156	3039	0.13
3	A'	3123	3007	14.97
4	A'	3029	2916	13.83
5	A'	2901	2793	188.34
6	A'	1804	1736	114.36
7	A'	1699	1636	211.86
8	A'	1495	1439	34.50
9	A'	1439	1386	6.19
10	A'	1416	1363	2.12
11	A'	1329	1280	6.55
12	A'	1321	1272	24.37
13	A'	1148	1106	5.32
14	A'	1033	995	13.21
15	A'	898	864	33.76
16	A'	747	719	42.50
17	A'	395	381	3.17
18	A'	202	194	5.07
19	A"	3080	2965	13.70
20	A"	1488	1432	11.30
21	A"	1079	1039	1.50
22	A"	1035	996	1.51
23	A"	1009	972	38.95
24	A"	773	744	0.12
25	A"	249	240	5.67
26	A"	206	198	0.72
27	A"	156	150	5.98

Atom	x (Å)	y (Å)	z (Å)
C1	-1.468	0.555	0.000
C2	0.000	0.695	0.000
C3	0.805	-0.374	0.000
C4	2.292	-0.345	0.000
O5	-2.066	-0.497	0.000
H6	-2.032	1.513	0.000
H7	0.404	1.706	0.000
H8	0.324	-1.352	0.000
H9	2.688	0.672	0.000
H10	2.688	-0.872	0.876
H11	2.688	-0.872	-0.876

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4751	2.4558	3.8662	1.2098	1.1121	2.1979	2.6162	4.1586	4.4810	4.4810
C2	1.4751		1.3379	2.5164	2.3854	2.1909	1.0888	2.0717	2.6886	3.2323	3.2323
C3	2.4558	1.3379		1.4868	2.8739	3.4075	2.1181	1.0899	2.1545	2.1357	2.1357
C4	3.8662	2.5164	1.4868		4.3604	4.7062	2.7875	2.2106	1.0921	1.0963	1.0963
O5	1.2098	2.3854	2.8739	4.3604		2.0108	3.3098	2.5378	4.8964	4.8489	4.8489
H6	1.1121	2.1909	3.4075	4.7062	2.0108		2.4436	3.7089	4.7950	5.3608	5.3608
H7	2.1979	1.0888	2.1181	2.7875	3.3098	2.4436		3.0585	2.5076	3.5539	3.5539
H8	2.6162	2.0717	1.0899	2.2106	2.5378	3.7089	3.0585		3.1128	2.5669	2.5669
H9	4.1586	2.6886	2.1545	1.0921	4.8964	4.7950	2.5076	3.1128		1.7753	1.7753
H10	4.4810	3.2323	2.1357	1.0963	4.8489	5.3608	3.5539	2.5669	1.7753		1.7514
H11	4.4810	3.2323	2.1357	1.0963	4.8489	5.3608	3.5539	2.5669	1.7753	1.7514

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.545	C1	C2	H7	117.219
C2	C1	O5	125.060	C2	C1	H6	115.007
C2	C3	C4	125.887	C2	C3	H8	116.779
C3	C2	H7	121.236	C3	C4	H9	112.421
C3	C4	H10	110.635	C3	C4	H11	110.635
C4	C3	H8	117.334	O5	C1	H6	119.933
H9	C4	H10	108.439	H9	C4	H11	108.439
H10	C4	H11	106.033

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

using model chemistry: B3PW91/6-311G*

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	0.102
2	C	-0.318
3	C	-0.110
4	C	-0.689
5	O	-0.306
6	H	0.161
7	H	0.206
8	H	0.232
9	H	0.235
10	H	0.244
11	H	0.244

	x	y	z	Total
	2.867	1.309	0.000	3.152
CHELPG
AIM
ESP

	x	y	z
x	9.966	-1.207	0.000
y	-1.207	7.471	0.000
z	0.000	0.000	4.051

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/6-311G*

States and conformations

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