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	hartrees
Energy at 0K	-231.105831
Energy at 298.15K	-231.111521
HF Energy	-231.105831
Nuclear repulsion energy	154.142152

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3112	3058	22.12
2	A'	3105	3052	10.83
3	A'	3075	3022	15.91
4	A'	2973	2921	16.85
5	A'	2839	2790	192.67
6	A'	1721	1691	98.30
7	A'	1633	1605	258.08
8	A'	1458	1433	37.35
9	A'	1403	1379	2.85
10	A'	1380	1357	2.05
11	A'	1296	1274	1.91
12	A'	1290	1268	23.55
13	A'	1120	1100	3.60
14	A'	1013	996	12.76
15	A'	877	862	35.70
16	A'	727	714	38.12
17	A'	388	381	2.51
18	A'	195	192	5.08
19	A"	3027	2974	11.95
20	A"	1450	1425	9.25
21	A"	1045	1027	2.25
22	A"	999	982	0.19
23	A"	975	958	35.87
24	A"	746	733	0.12
25	A"	234	230	3.74
26	A"	192	189	1.01
27	A"	141	139	6.48

Atom	x (Å)	y (Å)	z (Å)
C1	-1.474	0.566	0.000
C2	0.000	0.688	0.000
C3	0.818	-0.390	0.000
C4	2.312	-0.343	0.000
O5	-2.099	-0.492	0.000
H6	-2.023	1.539	0.000
H7	0.411	1.701	0.000
H8	0.345	-1.377	0.000
H9	2.695	0.685	0.000
H10	2.714	-0.869	0.880
H11	2.714	-0.869	-0.880

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4790	2.4829	3.8937	1.2287	1.1173	2.2006	2.6615	4.1701	4.5139	4.5139
C2	1.4790		1.3529	2.5317	2.4079	2.1949	1.0934	2.0934	2.6945	3.2507	3.2507
C3	2.4829	1.3529		1.4952	2.9184	3.4338	2.1302	1.0940	2.1629	2.1452	2.1452
C4	3.8937	2.5317	1.4952		4.4135	4.7263	2.7915	2.2217	1.0971	1.1016	1.1016
O5	1.2287	2.4079	2.9184	4.4135		2.0322	3.3333	2.5995	4.9358	4.9075	4.9075
H6	1.1173	2.1949	3.4338	4.7263	2.0322		2.4401	3.7564	4.7945	5.3869	5.3869
H7	2.2006	1.0934	2.1302	2.7915	3.3333	2.4401		3.0785	2.4991	3.5617	3.5617
H8	2.6615	2.0934	1.0940	2.2217	2.5995	3.7564	3.0785		3.1256	2.5775	2.5775
H9	4.1701	2.6945	2.1629	1.0971	4.9358	4.7945	2.4991	3.1256		1.7866	1.7866
H10	4.5139	3.2507	2.1452	1.1016	4.9075	5.3869	3.5617	2.5775	1.7866		1.7609
H11	4.5139	3.2507	2.1452	1.1016	4.9075	5.3869	3.5617	2.5775	1.7866	1.7609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.989	C1	C2	H7	116.920
C2	C1	O5	124.248	C2	C1	H6	117.981
C2	C3	C4	124.956	C2	C3	H8	117.156
C3	C2	H7	120.091	C3	C4	H9	111.694
C3	C4	H10	110.726	C3	C4	H11	110.726
C4	C3	H8	117.887	O5	C1	H6	117.771
H9	C4	H10	108.361	H9	C4	H11	108.361
H10	C4	H11	106.803

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

using model chemistry: B97D3/6-31+G**

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	-0.014
2	C	0.134
3	C	0.083
4	C	-0.766
5	O	-0.376
6	H	0.107
7	H	0.135
8	H	0.178
9	H	0.166
10	H	0.177
11	H	0.177

	x	y	z	Total
	3.248	1.303	0.000	3.500
CHELPG
AIM
ESP

	x	y	z
x	11.367	-1.156	0.000
y	-1.156	8.260	0.000
z	0.000	0.000	5.113

<r²>	149.284
(<r²>)^1/2	12.218

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

using model chemistry: B97D3/6-31+G**

States and conformations

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