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	hartrees
Energy at 0K	-228.156182
Energy at 298.15K	-228.161472
Nuclear repulsion energy	148.397978

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3376	3124	1.54
2	A'	3337	3087	3.09
3	A'	3308	3060	7.19
4	A'	3192	2953	0.19
5	A'	3004	2779	57.71
6	A'	1737	1607	43.51
7	A'	1698	1571	31.82
8	A'	1622	1501	13.95
9	A'	1516	1402	2.03
10	A'	1426	1320	1.88
11	A'	1363	1261	1.14
12	A'	1319	1220	1.49
13	A'	1163	1076	14.26
14	A'	1062	983	37.21
15	A'	971	898	16.63
16	A'	511	473	3.29
17	A'	448	414	1.04
18	A'	194	180	1.72
19	A"	3329	3080	0.54
20	A"	1619	1498	4.83
21	A"	1108	1025	0.98
22	A"	1047	968	17.69
23	A"	928	859	0.02
24	A"	763	706	0.00
25	A"	271	250	3.21
26	A"	171	158	0.08
27	A"	118	109	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	2.473	-0.403	0.000
C2	0.954	-0.647	0.000
C3	0.000	0.325	0.000
C4	-1.492	-0.004	0.000
O5	-2.428	0.859	0.000
H6	-1.690	-1.126	0.000
H7	0.278	1.398	0.000
H8	0.634	-1.711	0.000
H9	2.705	0.681	0.000
H10	2.941	-0.868	0.896
H11	2.941	-0.868	-0.896

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5390	2.5782	3.9849	5.0606	4.2256	2.8389	2.2571	1.1079	1.1123	1.1123
C2	1.5390		1.3620	2.5285	3.7015	2.6868	2.1535	1.1111	2.1972	2.1907	2.1907
C3	2.5782	1.3620		1.5276	2.4855	2.2278	1.1081	2.1327	2.7277	3.2977	3.2977
C4	3.9849	2.5285	1.5276		1.2733	1.1394	2.2581	2.7259	4.2517	4.6037	4.6037
O5	5.0606	3.7015	2.4855	1.2733		2.1179	2.7592	3.9971	5.1352	5.7100	5.7100
H6	4.2256	2.6868	2.2278	1.1394	2.1179		3.2009	2.3962	4.7515	4.7236	4.7236
H7	2.8389	2.1535	1.1081	2.2581	2.7592	3.2009		3.1291	2.5298	3.6090	3.6090
H8	2.2571	1.1111	2.1327	2.7259	3.9971	2.3962	3.1291		3.1635	2.6142	2.6142
H9	1.1079	2.1972	2.7277	4.2517	5.1352	4.7515	2.5298	3.1635		1.8047	1.8047
H10	1.1123	2.1907	3.2977	4.6037	5.7100	4.7236	3.6090	2.6142	1.8047		1.7912
H11	1.1123	2.1907	3.2977	4.6037	5.7100	4.7236	3.6090	2.6142	1.8047	1.7912

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.318	C1	C2	H8	115.864
C2	C1	H9	111.179	C2	C1	H10	110.399
C2	C1	H11	110.399	C2	C3	C4	121.988
C2	C3	H7	120.997	C3	C2	H8	118.818
C3	C4	O5	124.853	C3	C4	H6	112.484
C4	C3	H7	117.015	O5	C4	H6	122.663
H9	C1	H10	108.752	H9	C1	H11	108.752
H10	C1	H11	107.253

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

using model chemistry: BLYP/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	-0.218
2	C	-0.054
3	C	-0.097
4	C	0.065
5	O	-0.156
6	H	0.050
7	H	0.080
8	H	0.076
9	H	0.083
10	H	0.085
11	H	0.085

	x	y	z	Total
	2.024	-1.053	0.000	2.281
CHELPG
AIM
ESP

	x	y	z
x	7.024	-1.499	0.000
y	-1.499	4.103	0.000
z	0.000	0.000	1.579

<r²>	168.209
(<r²>)^1/2	12.970

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

using model chemistry: BLYP/STO-3G

States and conformations

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