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	hartrees
Energy at 0K	-42.086702
Energy at 298.15K	-42.092537
Nuclear repulsion energy	82.374417

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3076	26.76
2	A'	3167	3067	11.85
3	A'	3131	3032	27.21
4	A'	3024	2929	22.02
5	A'	2968	2874	169.06
6	A'	1695	1642	63.05
7	A'	1619	1568	243.70
8	A'	1497	1450	37.26
9	A'	1431	1386	4.94
10	A'	1404	1360	5.88
11	A'	1336	1294	3.63
12	A'	1324	1282	26.87
13	A'	1148	1112	6.84
14	A'	1043	1010	11.01
15	A'	905	876	26.57
16	A'	727	704	37.50
17	A'	388	376	3.01
18	A'	199	192	7.24
19	A"	3087	2989	34.79
20	A"	1491	1444	15.97
21	A"	1099	1065	2.78
22	A"	1047	1014	49.19
23	A"	1012	980	21.41
24	A"	808	783	0.61
25	A"	262	254	11.46
26	A"	200	194	0.82
27	A"	159	154	8.35

Atom	x (Å)	y (Å)	z (Å)
C1	-1.489	0.576	0.000
C2	0.000	0.710	0.000
C3	0.823	-0.393	0.000
C4	2.340	-0.341	0.000
O5	-2.119	-0.519	0.000
H6	-2.057	1.536	0.000
H7	0.410	1.725	0.000
H8	0.343	-1.380	0.000
H9	2.716	0.694	0.000
H10	2.747	-0.864	0.887
H11	2.747	-0.864	-0.887

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4948	2.5063	3.9376	1.2636	1.1152	2.2197	2.6800	4.2064	4.5609	4.5609
C2	1.4948		1.3756	2.5656	2.4496	2.2166	1.0951	2.1174	2.7159	3.2877	3.2877
C3	2.5063	1.3756		1.5187	2.9445	3.4658	2.1576	1.0970	2.1833	2.1706	2.1706
C4	3.9376	2.5656	1.5187		4.4631	4.7812	2.8274	2.2509	1.1017	1.1069	1.1069
O5	1.2636	2.4496	2.9445	4.4631		2.0558	3.3815	2.6086	4.9850	4.9582	4.9582
H6	1.1152	2.2166	3.4658	4.7812	2.0558		2.4746	3.7765	4.8464	5.4427	5.4427
H7	2.2197	1.0951	2.1576	2.8274	3.3815	2.4746		3.1054	2.5252	3.5985	3.5985
H8	2.6800	2.1174	1.0970	2.2509	2.6086	3.7765	3.1054		3.1513	2.6132	2.6132
H9	4.2064	2.7159	2.1833	1.1017	4.9850	4.8464	2.5252	3.1513		1.7936	1.7936
H10	4.5609	3.2877	2.1706	1.1069	4.9582	5.4427	3.5985	2.6132	1.7936		1.7738
H11	4.5609	3.2877	2.1706	1.1069	4.9582	5.4427	3.5985	2.6132	1.7936	1.7738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.603	C1	C2	H7	117.137
C2	C1	O5	125.047	C2	C1	H6	115.500
C2	C3	C4	124.779	C2	C3	H8	117.370
C3	C2	H7	121.260	C3	C4	H9	111.873
C3	C4	H10	110.543	C3	C4	H11	110.543
C4	C3	H8	117.851	O5	C1	H6	119.453
H9	C4	H10	108.602	H9	C4	H11	108.602
H10	C4	H11	106.501

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

using model chemistry: B3LYP/CEP-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	-0.326
2	C	-0.074
3	C	-0.220
4	C	-0.512
5	O	-0.128
6	H	0.160
7	H	0.293
8	H	0.310
9	H	0.181
10	H	0.158
11	H	0.158

	x	y	z	Total
	3.454	1.768	0.000	3.880
CHELPG
AIM
ESP

	x	y	z
x	10.114	-1.111	0.000
y	-1.111	6.880	0.000
z	0.000	0.000	3.809

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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