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	hartrees
Energy at 0K	-229.817742
Energy at 298.15K	-229.823532
HF Energy	-229.817742
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	3089	9.55
2	A'	3089	3037	25.78
3	A'	3067	3015	1.36
4	A'	2979	2929	11.85
5	A'	2778	2730	139.03
6	A'	1662	1633	87.58
7	A'	1649	1620	104.22
8	A'	1517	1491	21.26
9	A'	1432	1408	10.56
10	A'	1415	1391	3.97
11	A'	1335	1312	3.11
12	A'	1289	1267	0.48
13	A'	1141	1121	34.18
14	A'	1056	1038	34.65
15	A'	946	930	30.76
16	A'	527	518	8.04
17	A'	460	452	1.93
18	A'	207	203	4.24
19	A"	3024	2972	14.10
20	A"	1516	1490	11.25
21	A"	1077	1059	1.21
22	A"	1030	1012	7.20
23	A"	996	979	41.14
24	A"	793	780	0.17
25	A"	295	290	7.23
26	A"	189	186	0.45
27	A"	129	127	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	2.405	-0.459	0.000
C2	0.913	-0.650	0.000
C3	0.000	0.341	0.000
C4	-1.441	0.035	0.000
O5	-2.356	0.878	0.000
H6	-1.642	-1.066	0.000
H7	0.289	1.392	0.000
H8	0.558	-1.687	0.000
H9	2.672	0.606	0.000
H10	2.854	-0.938	0.886
H11	2.854	-0.938	-0.886

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5042	2.5342	3.8768	4.9447	4.0917	2.8107	2.2184	1.0981	1.1033	1.1033
C2	1.5042		1.3476	2.4510	3.6083	2.5880	2.1354	1.0961	2.1622	2.1533	2.1533
C3	2.5342	1.3476		1.4727	2.4162	2.1622	1.0900	2.1037	2.6854	3.2508	3.2508
C4	3.8768	2.4510	1.4727		1.2444	1.1192	2.1986	2.6379	4.1522	4.4917	4.4917
O5	4.9447	3.6083	2.4162	1.2444		2.0711	2.6946	3.8819	5.0354	5.5881	5.5881
H6	4.0917	2.5880	2.1622	1.1192	2.0711		3.1258	2.2853	4.6267	4.5839	4.5839
H7	2.8107	2.1354	1.0900	2.1986	2.6946	3.1258		3.0910	2.5091	3.5768	3.5768
H8	2.2184	1.0961	2.1037	2.6379	3.8819	2.2853	3.0910		3.1197	2.5728	2.5728
H9	1.0981	2.1622	2.6854	4.1522	5.0354	4.6267	2.5091	3.1197		1.7901	1.7901
H10	1.1033	2.1533	3.2508	4.4917	5.5881	4.5839	3.5768	2.5728	1.7901		1.7724
H11	1.1033	2.1533	3.2508	4.4917	5.5881	4.5839	3.5768	2.5728	1.7901	1.7724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.312	C1	C2	H8	116.223
C2	C1	H9	111.420	C2	C1	H10	110.393
C2	C1	H11	110.393	C2	C3	C4	120.632
C2	C3	H7	121.978	C3	C2	H8	118.465
C3	C4	O5	125.354	C3	C4	H6	112.352
C4	C3	H7	117.390	O5	C4	H6	122.294
H9	C1	H10	108.814	H9	C1	H11	108.814
H10	C1	H11	106.878

All results from a given calculation for CHOCHCHCH₃ (2-Butenal)

using model chemistry: B97D3/3-21G

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	-0.628
2	C	-0.152
3	C	-0.258
4	C	0.230
5	O	-0.433
6	H	0.149
7	H	0.212
8	H	0.209
9	H	0.220
10	H	0.226
11	H	0.226

	x	y	z	Total
	3.412	-1.688	0.000	3.807
CHELPG
AIM
ESP

	x	y	z
x	10.041	-1.846	0.000
y	-1.846	6.605	0.000
z	0.000	0.000	3.062

<r²>	163.007
(<r²>)^1/2	12.767

All results from a given calculation for CHOCHCHCH3 (2-Butenal)

using model chemistry: B97D3/3-21G

States and conformations

All results from a given calculation for CHOCHCHCH₃ (2-Butenal)