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	hartrees
Energy at 0K	-229.826953
Energy at 298.15K	-229.833003
Nuclear repulsion energy	156.493706

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3325	3011	7.22
2	A'	3317	3003	13.16
3	A'	3254	2946	20.18
4	A'	3165	2866	20.89
5	A'	3097	2804	153.87
6	A'	1991	1803	192.94
7	A'	1848	1673	184.16
8	A'	1601	1450	19.63
9	A'	1555	1408	12.59
10	A'	1533	1389	5.69
11	A'	1431	1296	1.42
12	A'	1419	1285	31.75
13	A'	1212	1098	6.82
14	A'	1087	985	24.19
15	A'	952	862	20.62
16	A'	792	717	57.76
17	A'	420	381	4.26
18	A'	220	199	5.47
19	A"	3218	2914	21.38
20	A"	1597	1446	5.86
21	A"	1195	1082	2.24
22	A"	1157	1048	9.50
23	A"	1104	1000	25.66
24	A"	849	769	0.45
25	A"	257	233	4.81
26	A"	222	201	0.07
27	A"	148	134	8.68

Atom	x (Å)	y (Å)	z (Å)
C1	-1.475	0.538	0.000
C2	0.000	0.684	0.000
C3	0.798	-0.369	0.000
C4	2.294	-0.328	0.000
O5	-2.055	-0.496	0.000
H6	-2.032	1.484	0.000
H7	0.392	1.687	0.000
H8	0.338	-1.344	0.000
H9	2.670	0.688	0.000
H10	2.685	-0.844	0.873
H11	2.685	-0.844	-0.873

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4821	2.4473	3.8670	1.1855	1.0978	2.1925	2.6128	4.1474	4.4696	4.4696
C2	1.4821		1.3213	2.5071	2.3697	2.1838	1.0774	2.0557	2.6697	3.2103	3.2103
C3	2.4473	1.3213		1.4962	2.8560	3.3828	2.0962	1.0780	2.1497	2.1328	2.1328
C4	3.8670	2.5071	1.4962		4.3521	4.6900	2.7710	2.2041	1.0837	1.0871	1.0871
O5	1.1855	2.3697	2.8560	4.3521		1.9799	3.2796	2.5386	4.8709	4.8325	4.8325
H6	1.0978	2.1838	3.3828	4.6900	1.9799		2.4327	3.6893	4.7685	5.3321	5.3321
H7	2.1925	1.0774	2.0962	2.7710	3.2796	2.4327		3.0317	2.4870	3.5251	3.5251
H8	2.6128	2.0557	1.0780	2.2041	2.5386	3.6893	3.0317		3.0932	2.5540	2.5540
H9	4.1474	2.6697	2.1497	1.0837	4.8709	4.7685	2.4870	3.0932		1.7636	1.7636
H10	4.4696	3.2103	2.1328	1.0871	4.8325	5.3321	3.5251	2.5540	1.7636		1.7468
H11	4.4696	3.2103	2.1328	1.0871	4.8325	5.3321	3.5251	2.5540	1.7636	1.7468

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.506	C1	C2	H7	116.999
C2	C1	O5	124.952	C2	C1	H6	114.842
C2	C3	C4	125.588	C2	C3	H8	117.556
C3	C2	H7	121.495	C3	C4	H9	111.866
C3	C4	H10	110.293	C3	C4	H11	110.293
C4	C3	H8	116.855	O5	C1	H6	120.206
H9	C4	H10	108.662	H9	C4	H11	108.662
H10	C4	H11	106.918

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

using model chemistry: HF/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	0.253
2	C	-0.276
3	C	-0.041
4	C	-0.443
5	O	-0.387
6	H	0.111
7	H	0.142
8	H	0.181
9	H	0.149
10	H	0.156
11	H	0.156

	x	y	z	Total
	2.752	1.538	0.000	3.152
CHELPG
AIM
ESP

	x	y	z
x	8.925	-1.125	0.000
y	-1.125	6.981	0.000
z	0.000	0.000	4.010

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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