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	hartrees
Energy at 0K	-231.289429
Energy at 298.15K	-231.295274
Nuclear repulsion energy	155.224594

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3045	26.11
2	A'	3145	3039	3.77
3	A'	3106	3001	18.00
4	A'	3021	2919	15.44
5	A'	2888	2791	194.27
6	A'	1789	1729	105.21
7	A'	1686	1630	210.81
8	A'	1501	1450	32.24
9	A'	1440	1391	5.88
10	A'	1424	1376	1.83
11	A'	1333	1288	7.30
12	A'	1326	1281	23.49
13	A'	1143	1104	5.00
14	A'	1029	995	15.24
15	A'	896	866	31.99
16	A'	746	721	43.39
17	A'	397	383	2.95
18	A'	204	198	5.12
19	A"	3062	2959	17.11
20	A"	1494	1444	10.11
21	A"	1085	1048	1.34
22	A"	1034	999	1.67
23	A"	1010	976	36.14
24	A"	776	749	0.14
25	A"	251	243	5.52
26	A"	206	199	0.60
27	A"	157	152	5.63

Atom	x (Å)	y (Å)	z (Å)
C1	-1.472	0.555	0.000
C2	0.000	0.692	0.000
C3	0.807	-0.375	0.000
C4	2.299	-0.343	0.000
O5	-2.074	-0.496	0.000
H6	-2.032	1.515	0.000
H7	0.402	1.703	0.000
H8	0.331	-1.355	0.000
H9	2.693	0.675	0.000
H10	2.698	-0.868	0.876
H11	2.698	-0.868	-0.876

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4785	2.4622	3.8768	1.2114	1.1117	2.1978	2.6261	4.1667	4.4921	4.4921
C2	1.4785		1.3383	2.5214	2.3905	2.1924	1.0883	2.0729	2.6928	3.2369	3.2369
C3	2.4622	1.3383		1.4920	2.8845	3.4113	2.1178	1.0890	2.1582	2.1407	2.1407
C4	3.8768	2.5214	1.4920		4.3763	4.7130	2.7907	2.2130	1.0918	1.0960	1.0960
O5	1.2114	2.3905	2.8845	4.3763		2.0120	3.3119	2.5538	4.9090	4.8660	4.8660
H6	1.1117	2.1924	3.4113	4.7130	2.0120		2.4409	3.7173	4.7987	5.3681	5.3681
H7	2.1978	1.0883	2.1178	2.7907	3.3119	2.4409		3.0585	2.5110	3.5566	3.5566
H8	2.6261	2.0729	1.0890	2.2130	2.5538	3.7173	3.0585		3.1143	2.5702	2.5702
H9	4.1667	2.6928	2.1582	1.0918	4.9090	4.7987	2.5110	3.1143		1.7744	1.7744
H10	4.4921	3.2369	2.1407	1.0960	4.8660	5.3681	3.5566	2.5702	1.7744		1.7515
H11	4.4921	3.2369	2.1407	1.0960	4.8660	5.3681	3.5566	2.5702	1.7744	1.7515

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.798	C1	C2	H7	116.983
C2	C1	O5	125.128	C2	C1	H6	114.917
C2	C3	C4	125.877	C2	C3	H8	116.925
C3	C2	H7	121.219	C3	C4	H9	112.365
C3	C4	H10	110.685	C3	C4	H11	110.685
C4	C3	H8	117.197	O5	C1	H6	119.955
H9	C4	H10	108.396	H9	C4	H11	108.396
H10	C4	H11	106.077

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

using model chemistry: B3LYP/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	0.092
2	C	-0.290
3	C	-0.097
4	C	-0.651
5	O	-0.297
6	H	0.152
7	H	0.193
8	H	0.219
9	H	0.220
10	H	0.229
11	H	0.229

	x	y	z	Total
	2.836	1.308	0.000	3.123
CHELPG
AIM
ESP

	x	y	z
x	10.000	-1.213	0.000
y	-1.213	7.531	0.000
z	0.000	0.000	4.061

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/6-311G*

States and conformations

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