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	hartrees
Energy at 0K	-231.088720
Energy at 298.15K	-231.094454
HF Energy	-231.088720
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	3068	12.30
2	A'	3088	3027	34.80
3	A'	3070	3010	2.42
4	A'	2977	2919	18.15
5	A'	2792	2737	141.83
6	A'	1736	1702	252.07
7	A'	1674	1641	45.79
8	A'	1483	1454	18.14
9	A'	1411	1384	2.49
10	A'	1406	1378	2.44
11	A'	1315	1289	3.21
12	A'	1266	1241	0.04
13	A'	1154	1131	55.20
14	A'	1084	1063	18.36
15	A'	935	917	27.36
16	A'	535	524	8.21
17	A'	454	445	2.07
18	A'	208	203	5.48
19	A"	3028	2969	16.81
20	A"	1477	1448	8.02
21	A"	1050	1030	0.28
22	A"	1008	988	8.87
23	A"	977	958	21.81
24	A"	771	756	0.11
25	A"	291	285	6.40
26	A"	193	190	0.53
27	A"	124	121	1.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.389	-0.511	0.000
C2	0.900	-0.668	0.000
C3	0.000	0.339	0.000
C4	-1.446	0.067	0.000
O5	-2.316	0.929	0.000
H6	-1.710	-1.023	0.000
H7	0.308	1.387	0.000
H8	0.520	-1.697	0.000
H9	2.689	0.545	0.000
H10	2.832	-1.002	0.883
H11	2.832	-1.002	-0.883

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4970	2.5354	3.8777	4.9206	4.1308	2.8169	2.2134	1.0981	1.1027	1.1027
C2	1.4970		1.3504	2.4582	3.5910	2.6342	2.1390	1.0970	2.1619	2.1499	2.1499
C3	2.5354	1.3504		1.4707	2.3904	2.1861	1.0928	2.1011	2.6973	3.2550	3.2550
C4	3.8777	2.4582	1.4707		1.2248	1.1223	2.1943	2.6415	4.1624	4.4965	4.4965
O5	4.9206	3.5910	2.3904	1.2248		2.0440	2.6637	3.8653	5.0204	5.5687	5.5687
H6	4.1308	2.6342	2.1861	1.1223	2.0440		3.1434	2.3297	4.6706	4.6269	4.6269
H7	2.8169	2.1390	1.0928	2.1943	2.6637	3.1434		3.0916	2.5262	3.5858	3.5858
H8	2.2134	1.0970	2.1011	2.6415	3.8653	2.3297	3.0916		3.1199	2.5704	2.5704
H9	1.0981	2.1619	2.6973	4.1624	5.0204	4.6706	2.5262	3.1199		1.7867	1.7867
H10	1.1027	2.1499	3.2550	4.4965	5.5687	4.6269	3.5858	2.5704	1.7867		1.7651
H11	1.1027	2.1499	3.2550	4.4965	5.5687	4.6269	3.5858	2.5704	1.7867	1.7651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.778	C1	C2	H8	116.291
C2	C1	H9	111.906	C2	C1	H10	110.662
C2	C1	H11	110.662	C2	C3	C4	121.178
C2	C3	H7	121.852	C3	C2	H8	117.931
C3	C4	O5	124.694	C3	C4	H6	114.255
C4	C3	H7	116.971	O5	C4	H6	121.051
H9	C1	H10	108.546	H9	C1	H11	108.546
H10	C1	H11	106.326

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

using model chemistry: B97D3/6-31G*

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	-0.508
2	C	-0.085
3	C	-0.140
4	C	0.213
5	O	-0.403
6	H	0.093
7	H	0.151
8	H	0.150
9	H	0.174
10	H	0.178
11	H	0.178

	x	y	z	Total
	3.460	-1.865	0.000	3.931
CHELPG
AIM
ESP

	x	y	z
x	10.636	-1.948	0.000
y	-1.948	7.192	0.000
z	0.000	0.000	3.631

<r²>	162.233
(<r²>)^1/2	12.737

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

using model chemistry: B97D3/6-31G*

States and conformations

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