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	hartrees
Energy at 0K	-231.238206
Energy at 298.15K	-231.244080
HF Energy	-231.238206
Nuclear repulsion energy	153.770029

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3185	3045	5.04
2	A'	3154	3015	23.86
3	A'	3137	2999	0.69
4	A'	3052	2918	12.10
5	A'	2892	2765	100.93
6	A'	1826	1746	332.61
7	A'	1739	1663	49.61
8	A'	1494	1429	20.09
9	A'	1430	1367	1.46
10	A'	1424	1361	4.53
11	A'	1334	1275	4.13
12	A'	1283	1227	0.59
13	A'	1174	1122	58.95
14	A'	1103	1055	22.01
15	A'	951	909	27.20
16	A'	551	527	8.67
17	A'	468	448	2.44
18	A'	214	204	6.94
19	A"	3112	2975	9.80
20	A"	1483	1418	9.08
21	A"	1082	1035	0.69
22	A"	1033	988	1.60
23	A"	1007	963	41.27
24	A"	795	760	0.03
25	A"	292	279	8.05
26	A"	202	193	0.14
27	A"	129	123	2.12

Atom	x (Å)	y (Å)	z (Å)
C1	2.372	-0.474	0.000
C2	0.894	-0.648	0.000
C3	0.000	0.337	0.000
C4	-1.434	0.045	0.000
O5	-2.298	0.886	0.000
H6	-1.695	-1.032	0.000
H7	0.292	1.380	0.000
H8	0.524	-1.670	0.000
H9	2.653	0.578	0.000
H10	2.812	-0.953	0.876
H11	2.812	-0.953	-0.876

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4882	2.5062	3.8402	4.8638	4.1048	2.7857	2.2009	1.0887	1.0916	1.0916
C2	1.4882		1.3295	2.4280	3.5413	2.6170	2.1151	1.0872	2.1442	2.1309	2.1309
C3	2.5062	1.3295		1.4630	2.3631	2.1785	1.0835	2.0745	2.6637	3.2153	3.2153
C4	3.8402	2.4280	1.4630		1.2066	1.1076	2.1820	2.6030	4.1210	4.4482	4.4482
O5	4.8638	3.5413	2.3631	1.2066		2.0104	2.6371	3.8085	4.9607	5.5013	5.5013
H6	4.1048	2.6170	2.1785	1.1076	2.0104		3.1250	2.3097	4.6363	4.5920	4.5920
H7	2.7857	2.1151	1.0835	2.1820	2.6371	3.1250		3.0593	2.4931	3.5441	3.5441
H8	2.2009	1.0872	2.0745	2.6030	3.8085	2.3097	3.0593		3.0960	2.5523	2.5523
H9	1.0887	2.1442	2.6637	4.1210	4.9607	4.6363	2.4931	3.0960		1.7714	1.7714
H10	1.0916	2.1309	3.2153	4.4482	5.5013	4.5920	3.5441	2.5523	1.7714		1.7526
H11	1.0916	2.1309	3.2153	4.4482	5.5013	4.5920	3.5441	2.5523	1.7714	1.7526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.509	C1	C2	H8	116.563
C2	C1	H9	111.690	C2	C1	H10	110.436
C2	C1	H11	110.436	C2	C3	C4	120.713
C2	C3	H7	122.130	C3	C2	H8	117.928
C3	C4	O5	124.268	C3	C4	H6	115.175
C4	C3	H7	117.157	O5	C4	H6	120.556
H9	C1	H10	108.672	H9	C1	H11	108.672
H10	C1	H11	106.786

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

using model chemistry: wB97X-D/cc-pVTZ

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	-0.214
2	C	-0.116
3	C	-0.137
4	C	0.142
5	O	-0.276
6	H	0.048
7	H	0.139
8	H	0.131
9	H	0.093
10	H	0.095
11	H	0.095

	x	y	z	Total
	3.490	-1.972	0.000	4.009
CHELPG
AIM
ESP

	x	y	z
x	10.857	-1.847	0.000
y	-1.847	7.687	0.000
z	0.000	0.000	4.747

<r²>	159.732
(<r²>)^1/2	12.638

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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