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	hartrees
Energy at 0K	-228.994783
Energy at 298.15K	-229.000626
HF Energy	-228.510083
Nuclear repulsion energy	151.259827

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3199	3054	5.47
2	A'	3162	3018	19.89
3	A'	3140	2998	3.83
4	A'	3077	2937	10.09
5	A'	2916	2783	111.04
6	A'	1697	1620	28.35
7	A'	1618	1545	53.78
8	A'	1587	1515	6.20
9	A'	1495	1427	6.06
10	A'	1458	1392	0.27
11	A'	1380	1318	1.92
12	A'	1332	1271	0.44
13	A'	1167	1114	21.97
14	A'	1061	1013	39.95
15	A'	970	926	15.06
16	A'	532	508	7.46
17	A'	466	445	1.61
18	A'	209	200	4.58
19	A"	3137	2995	12.99
20	A"	1584	1511	8.49
21	A"	1134	1082	0.02
22	A"	1046	999	9.15
23	A"	1022	976	38.56
24	A"	797	761	0.05
25	A"	288	275	7.52
26	A"	192	183	0.41
27	A"	133	127	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	2.420	-0.438	0.000
C2	0.920	-0.647	0.000
C3	0.000	0.336	0.000
C4	-1.449	0.017	0.000
O5	-2.370	0.866	0.000
H6	-1.658	-1.072	0.000
H7	0.281	1.387	0.000
H8	0.579	-1.685	0.000
H9	2.661	0.631	0.000
H10	2.873	-0.899	0.886
H11	2.873	-0.899	-0.886

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5149	2.5409	3.8955	4.9643	4.1273	2.8113	2.2238	1.0950	1.0967	1.0967
C2	1.5149		1.3460	2.4597	3.6208	2.6127	2.1313	1.0926	2.1591	2.1597	2.1597
C3	2.5409	1.3460		1.4834	2.4284	2.1754	1.0879	2.1020	2.6770	3.2506	3.2506
C4	3.8955	2.4597	1.4834		1.2528	1.1092	2.2068	2.6470	4.1550	4.5059	4.5059
O5	4.9643	3.6208	2.4284	1.2528		2.0648	2.7020	3.8988	5.0361	5.6028	5.6028
H6	4.1273	2.6127	2.1754	1.1092	2.0648		3.1320	2.3192	4.6423	4.6202	4.6202
H7	2.8113	2.1313	1.0879	2.2068	2.7020	3.1320		3.0859	2.4966	3.5677	3.5677
H8	2.2238	1.0926	2.1020	2.6470	3.8988	2.3192	3.0859		3.1135	2.5817	2.5817
H9	1.0950	2.1591	2.6770	4.1550	5.0361	4.6423	2.4966	3.1135		1.7804	1.7804
H10	1.0967	2.1597	3.2506	4.5059	5.6028	4.6202	3.5677	2.5817	1.7804		1.7714
H11	1.0967	2.1597	3.2506	4.5059	5.6028	4.6202	3.5677	2.5817	1.7804	1.7714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.184	C1	C2	H8	116.106
C2	C1	H9	110.615	C2	C1	H10	110.555
C2	C1	H11	110.555	C2	C3	C4	120.686
C2	C3	H7	121.894	C3	C2	H8	118.710
C3	C4	O5	124.911	C3	C4	H6	113.303
C4	C3	H7	117.420	O5	C4	H6	121.785
H9	C1	H10	108.655	H9	C1	H11	108.655
H10	C1	H11	107.724

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

using model chemistry: MP2/3-21G

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	ESP
1	C	-0.583	-0.254
2	C	-0.146	-0.007
3	C	-0.281	-0.398
4	C	0.247	0.500
5	O	-0.404	-0.393
6	H	0.149	-0.051
7	H	0.210	0.205
8	H	0.195	0.115
9	H	0.201	0.095
10	H	0.207	0.094
11	H	0.207	0.094

	x	y	z	Total
	2.832	-1.534	0.000	3.221
CHELPG
AIM
ESP	2.827	-1.509	0.000	3.205

	x	y	z
x	8.677	-1.536	0.000
y	-1.536	6.273	0.000
z	0.000	0.000	2.949

<r²>	164.790
(<r²>)^1/2	12.837

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

using model chemistry: MP2/3-21G

States and conformations

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