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	hartrees
Energy at 0K	-228.195771
Energy at 298.15K	-228.201226
Nuclear repulsion energy	150.524539

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3513	3102	0.84
2	A'	3475	3068	5.47
3	A'	3443	3040	10.49
4	A'	3321	2933	0.03
5	A'	3194	2821	39.75
6	A'	1855	1638	63.62
7	A'	1833	1618	18.77
8	A'	1664	1469	11.71
9	A'	1560	1378	2.20
10	A'	1477	1304	4.49
11	A'	1405	1240	1.35
12	A'	1356	1197	0.70
13	A'	1215	1073	15.61
14	A'	1137	1004	33.80
15	A'	1008	890	15.99
16	A'	534	471	4.38
17	A'	465	410	1.18
18	A'	197	174	2.08
19	A"	3470	3064	0.01
20	A"	1659	1465	5.74
21	A"	1149	1015	0.65
22	A"	1093	965	19.82
23	A"	989	873	0.02
24	A"	806	712	0.00
25	A"	281	248	3.73
26	A"	181	160	0.16
27	A"	123	109	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	2.439	-0.386	0.000
C2	0.941	-0.631	0.000
C3	0.000	0.325	0.000
C4	-1.469	-0.012	0.000
O5	-2.396	0.830	0.000
H6	-1.662	-1.120	0.000
H7	0.269	1.389	0.000
H8	0.625	-1.685	0.000
H9	2.664	0.688	0.000
H10	2.904	-0.845	0.887
H11	2.904	-0.845	-0.887

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5174	2.5404	3.9258	4.9856	4.1655	2.8030	2.2307	1.0973	1.1013	1.1013
C2	1.5174		1.3417	2.4887	3.6433	2.6484	2.1286	1.1005	2.1694	2.1640	2.1640
C3	2.5404	1.3417		1.5072	2.4488	2.2019	1.0971	2.1053	2.6884	3.2536	3.2536
C4	3.9258	2.4887	1.5072		1.2520	1.1248	2.2321	2.6810	4.1916	4.5388	4.5388
O5	4.9856	3.6433	2.4488	1.2520		2.0834	2.7233	3.9314	5.0620	5.6284	5.6284
H6	4.1655	2.6484	2.2019	1.1248	2.0834		3.1654	2.3559	4.6879	4.6587	4.6587
H7	2.8030	2.1286	1.0971	2.2321	2.7233	3.1654		3.0944	2.4950	3.5657	3.5657
H8	2.2307	1.1005	2.1053	2.6810	3.9314	2.3559	3.0944		3.1284	2.5853	2.5853
H9	1.0973	2.1694	2.6884	4.1916	5.0620	4.6879	2.4950	3.1284		1.7868	1.7868
H10	1.1013	2.1640	3.2536	4.5388	5.6284	4.6587	3.5657	2.5853	1.7868		1.7740
H11	1.1013	2.1640	3.2536	4.5388	5.6284	4.6587	3.5657	2.5853	1.7868	1.7740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.262	C1	C2	H8	115.973
C2	C1	H9	111.120	C2	C1	H10	110.446
C2	C1	H11	110.446	C2	C3	C4	121.646
C2	C3	H7	121.245	C3	C2	H8	118.765
C3	C4	O5	124.867	C3	C4	H6	112.762
C4	C3	H7	117.109	O5	C4	H6	122.371
H9	C1	H10	108.716	H9	C1	H11	108.716
H10	C1	H11	107.291

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

using model chemistry: B1B95/STO-3G

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	-0.235
2	C	-0.058
3	C	-0.107
4	C	0.076
5	O	-0.172
6	H	0.058
7	H	0.086
8	H	0.081
9	H	0.088
10	H	0.091
11	H	0.091

	x	y	z	Total
	2.062	-1.129	0.000	2.351
CHELPG
AIM
ESP

	x	y	z
x	6.432	-1.441	0.000
y	-1.441	3.968	0.000
z	0.000	0.000	1.520

<r²>	163.888
(<r²>)^1/2	12.802

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

using model chemistry: B1B95/STO-3G

States and conformations

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