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	hartrees
Energy at 0K	-229.958988
Energy at 298.15K	-229.964878
Nuclear repulsion energy	152.360673

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	3082	6.48
2	A'	3140	3030	21.97
3	A'	3121	3011	0.08
4	A'	3039	2932	9.44
5	A'	2876	2775	115.27
6	A'	1718	1657	194.99
7	A'	1707	1647	7.87
8	A'	1548	1493	19.96
9	A'	1465	1413	9.64
10	A'	1447	1396	2.19
11	A'	1364	1316	3.02
12	A'	1317	1270	0.64
13	A'	1165	1124	35.49
14	A'	1077	1039	35.63
15	A'	964	931	27.40
16	A'	538	519	8.91
17	A'	468	451	1.95
18	A'	210	203	4.78
19	A"	3080	2972	11.71
20	A"	1546	1492	11.47
21	A"	1109	1070	0.71
22	A"	1061	1023	4.05
23	A"	1026	990	44.03
24	A"	821	792	0.07
25	A"	301	291	7.65
26	A"	200	193	0.43
27	A"	138	133	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	2.397	-0.461	0.000
C2	0.907	-0.648	0.000
C3	0.000	0.337	0.000
C4	-1.439	0.037	0.000
O5	-2.342	0.879	0.000
H6	-1.650	-1.053	0.000
H7	0.286	1.384	0.000
H8	0.553	-1.680	0.000
H9	2.667	0.599	0.000
H10	2.844	-0.938	0.883
H11	2.844	-0.938	-0.883

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5024	2.5267	3.8682	4.9249	4.0906	2.8038	2.2108	1.0936	1.0982	1.0982
C2	1.5024		1.3387	2.4432	3.5893	2.5887	2.1247	1.0912	2.1574	2.1489	2.1489
C3	2.5267	1.3387		1.4698	2.4037	2.1581	1.0855	2.0919	2.6800	3.2395	3.2395
C4	3.8682	2.4432	1.4698		1.2348	1.1107	2.1889	2.6299	4.1443	4.4803	4.4803
O5	4.9249	3.5893	2.4037	1.2348		2.0525	2.6764	3.8640	5.0170	5.5655	5.5655
H6	4.0906	2.5887	2.1581	1.1107	2.0525		3.1133	2.2907	4.6228	4.5817	4.5817
H7	2.8038	2.1247	1.0855	2.1889	2.6764	3.1133		3.0761	2.5072	3.5656	3.5656
H8	2.2108	1.0912	2.0919	2.6299	3.8640	2.2907	3.0761		3.1086	2.5650	2.5650
H9	1.0936	2.1574	2.6800	4.1443	5.0170	4.6228	2.5072	3.1086		1.7807	1.7807
H10	1.0982	2.1489	3.2395	4.4803	5.5655	4.5817	3.5656	2.5650	1.7807		1.7652
H11	1.0982	2.1489	3.2395	4.4803	5.5655	4.5817	3.5656	2.5650	1.7807	1.7652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.475	C1	C2	H8	116.042
C2	C1	H9	111.438	C2	C1	H10	110.478
C2	C1	H11	110.478	C2	C3	C4	120.829
C2	C3	H7	122.085	C3	C2	H8	118.483
C3	C4	O5	125.212	C3	C4	H6	112.764
C4	C3	H7	117.086	O5	C4	H6	122.024
H9	C1	H10	108.674	H9	C1	H11	108.674
H10	C1	H11	106.966

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

using model chemistry: B3LYP/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	-0.606	-0.285
2	C	-0.143	0.010
3	C	-0.257	-0.418
4	C	0.246	0.496
5	O	-0.437	-0.417
6	H	0.147	-0.044
7	H	0.205	0.215
8	H	0.200	0.120
9	H	0.211	0.108
10	H	0.217	0.107
11	H	0.217	0.107

	x	y	z	Total
	3.301	-1.741	0.000	3.732
CHELPG
AIM
ESP	3.295	-1.716	0.000	3.715

	x	y	z
x	9.564	-1.857	0.000
y	-1.857	6.507	0.000
z	0.000	0.000	3.007

<r²>	162.046
(<r²>)^1/2	12.730

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

using model chemistry: B3LYP/3-21G

States and conformations

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