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	hartrees
Energy at 0K	-231.188122
Energy at 298.15K	-231.193963
Nuclear repulsion energy	153.217915

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3213	3058	4.86
2	A'	3174	3021	23.02
3	A'	3156	3004	0.96
4	A'	3060	2912	11.45
5	A'	2933	2791	95.91
6	A'	1809	1721	366.00
7	A'	1731	1647	53.66
8	A'	1490	1418	23.23
9	A'	1427	1359	2.75
10	A'	1417	1349	6.30
11	A'	1333	1269	3.32
12	A'	1283	1221	0.64
13	A'	1182	1125	64.22
14	A'	1117	1063	14.60
15	A'	949	903	29.06
16	A'	546	520	9.16
17	A'	462	440	2.65
18	A'	209	199	7.17
19	A"	3123	2972	7.40
20	A"	1484	1412	11.86
21	A"	1074	1022	2.25
22	A"	1035	985	4.44
23	A"	1009	960	43.58
24	A"	799	760	0.04
25	A"	298	284	9.37
26	A"	199	190	0.49
27	A"	129	123	1.54

Atom	x (Å)	y (Å)	z (Å)
C1	2.377	-0.498	0.000
C2	0.896	-0.657	0.000
C3	0.000	0.341	0.000
C4	-1.436	0.058	0.000
O5	-2.305	0.908	0.000
H6	-1.703	-1.020	0.000
H7	0.298	1.386	0.000
H8	0.519	-1.680	0.000
H9	2.674	0.552	0.000
H10	2.816	-0.985	0.877
H11	2.816	-0.985	-0.877

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4886	2.5202	3.8533	4.8879	4.1131	2.8058	2.2019	1.0914	1.0954	1.0954
C2	1.4886		1.3412	2.4400	3.5631	2.6249	2.1290	1.0911	2.1498	2.1357	2.1357
C3	2.5202	1.3412		1.4639	2.3735	2.1804	1.0870	2.0870	2.6825	3.2336	3.2336
C4	3.8533	2.4400	1.4639		1.2147	1.1113	2.1840	2.6169	4.1401	4.4653	4.4653
O5	4.8879	3.5631	2.3735	1.2147		2.0198	2.6461	3.8306	4.9917	5.5292	5.5292
H6	4.1131	2.6249	2.1804	1.1113	2.0198		3.1298	2.3183	4.6512	4.6034	4.6034
H7	2.8058	2.1290	1.0870	2.1840	2.6461	3.1298		3.0748	2.5187	3.5684	3.5684
H8	2.2019	1.0911	2.0870	2.6169	3.8306	2.3183	3.0748		3.1030	2.5550	2.5550
H9	1.0914	2.1498	2.6825	4.1401	4.9917	4.6512	2.5187	3.1030		1.7755	1.7755
H10	1.0954	2.1357	3.2336	4.4653	5.5292	4.6034	3.5684	2.5550	1.7755		1.7547
H11	1.0954	2.1357	3.2336	4.4653	5.5292	4.6034	3.5684	2.5550	1.7755	1.7547

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.816	C1	C2	H8	116.355
C2	C1	H9	111.948	C2	C1	H10	110.563
C2	C1	H11	110.563	C2	C3	C4	120.815
C2	C3	H7	122.169	C3	C2	H8	117.829
C3	C4	O5	124.516	C3	C4	H6	115.016
C4	C3	H7	117.015	O5	C4	H6	120.468
H9	C1	H10	108.568	H9	C1	H11	108.568
H10	C1	H11	106.445

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

using model chemistry: mPW1PW91/6-31+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	-0.740
2	C	0.035
3	C	0.103
4	C	-0.037
5	O	-0.395
6	H	0.125
7	H	0.179
8	H	0.167
9	H	0.184
10	H	0.190
11	H	0.190

	x	y	z	Total
	3.760	-2.191	0.000	4.352
CHELPG
AIM
ESP

<r²>	160.932
(<r²>)^1/2	12.686

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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