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	hartrees
Energy at 0K	-231.188234
Energy at 298.15K	-231.194077
Nuclear repulsion energy	155.818109

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3193	3048	14.43
2	A'	3183	3039	2.89
3	A'	3154	3011	9.79
4	A'	3050	2912	10.61
5	A'	2921	2788	159.36
6	A'	1830	1747	111.13
7	A'	1714	1636	188.80
8	A'	1482	1415	27.92
9	A'	1444	1378	8.02
10	A'	1404	1341	0.63
11	A'	1325	1265	2.13
12	A'	1312	1253	25.44
13	A'	1150	1098	4.97
14	A'	1036	989	12.04
15	A'	897	857	33.45
16	A'	748	714	40.33
17	A'	395	377	3.57
18	A'	199	190	4.76
19	A"	3111	2971	8.10
20	A"	1476	1409	7.43
21	A"	1084	1035	1.87
22	A"	1053	1006	2.86
23	A"	1019	973	23.34
24	A"	781	745	0.01
25	A"	247	236	3.39
26	A"	211	201	0.66
27	A"	154	147	5.63

Atom	x (Å)	y (Å)	z (Å)
C1	-1.466	0.555	0.000
C2	0.000	0.698	0.000
C3	0.800	-0.371	0.000
C4	2.285	-0.347	0.000
O5	-2.055	-0.500	0.000
H6	-2.029	1.513	0.000
H7	0.404	1.707	0.000
H8	0.314	-1.346	0.000
H9	2.681	0.670	0.000
H10	2.678	-0.876	0.876
H11	2.678	-0.876	-0.876

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4734	2.4482	3.8587	1.2074	1.1111	2.1967	2.6039	4.1490	4.4711	4.4711
C2	1.4734		1.3357	2.5133	2.3787	2.1863	1.0866	2.0678	2.6811	3.2275	3.2275
C3	2.4482	1.3357		1.4857	2.8579	3.3989	2.1159	1.0887	2.1500	2.1329	2.1329
C4	3.8587	2.5133	1.4857		4.3432	4.6983	2.7860	2.2098	1.0914	1.0955	1.0955
O5	1.2074	2.3787	2.8579	4.3432		2.0126	3.3038	2.5155	4.8783	4.8283	4.8283
H6	1.1111	2.1863	3.3989	4.6983	2.0126		2.4404	3.6958	4.7848	5.3506	5.3506
H7	2.1967	1.0866	2.1159	2.7860	3.3038	2.4404		3.0539	2.5024	3.5511	3.5511
H8	2.6039	2.0678	1.0887	2.2098	2.5155	3.6958	3.0539		3.1088	2.5647	2.5647
H9	4.1490	2.6811	2.1500	1.0914	4.8783	4.7848	2.5024	3.1088		1.7763	1.7763
H10	4.4711	3.2275	2.1329	1.0955	4.8283	5.3506	3.5511	2.5647	1.7763		1.7515
H11	4.4711	3.2275	2.1329	1.0955	4.8283	5.3506	3.5511	2.5647	1.7763	1.7515

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.199	C1	C2	H7	117.405
C2	C1	O5	124.773	C2	C1	H6	114.822
C2	C3	C4	125.869	C2	C3	H8	116.692
C3	C2	H7	121.397	C3	C4	H9	112.172
C3	C4	H10	110.533	C3	C4	H11	110.533
C4	C3	H8	117.439	O5	C1	H6	120.404
H9	C4	H10	108.624	H9	C4	H11	108.624
H10	C4	H11	106.146

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	0.140
2	C	-0.199
3	C	-0.021
4	C	-0.504
5	O	-0.292
6	H	0.097
7	H	0.127
8	H	0.159
9	H	0.156
10	H	0.169
11	H	0.169

	x	y	z	Total
	2.774	1.264	0.000	3.048
CHELPG
AIM
ESP

	x	y	z
x	9.854	-1.158	0.000
y	-1.158	7.206	0.000
z	0.000	0.000	4.085

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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