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	hartrees
Energy at 0K	-42.102704
Energy at 298.15K	-42.108541
Nuclear repulsion energy	81.679021

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3069	13.48
2	A'	3105	3025	45.78
3	A'	3085	3006	0.48
4	A'	2982	2906	23.42
5	A'	2918	2844	105.61
6	A'	1678	1635	181.69
7	A'	1633	1591	141.05
8	A'	1507	1468	19.10
9	A'	1436	1400	10.34
10	A'	1405	1369	7.39
11	A'	1326	1292	4.47
12	A'	1290	1257	0.16
13	A'	1173	1143	53.52
14	A'	1094	1066	17.56
15	A'	946	922	25.48
16	A'	529	516	12.04
17	A'	457	446	2.20
18	A'	204	199	7.45
19	A"	3046	2969	25.98
20	A"	1502	1463	13.53
21	A"	1085	1057	0.95
22	A"	1022	996	33.12
23	A"	999	973	18.18
24	A"	809	788	0.00
25	A"	292	284	10.00
26	A"	195	190	0.68
27	A"	134	130	1.55

Atom	x (Å)	y (Å)	z (Å)
C1	2.316	-0.739	0.000
C2	0.803	-0.760	0.000
C3	0.000	0.341	0.000
C4	-1.476	0.219	0.000
O5	-2.261	1.202	0.000
H6	-1.877	-0.816	0.000
H7	0.406	1.352	0.000
H8	0.331	-1.748	0.000
H9	2.708	0.284	0.000
H10	2.712	-1.264	0.882
H11	2.712	-1.264	-0.882

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5133	2.5555	3.9111	4.9720	4.1942	2.8321	2.2269	1.0956	1.1002	1.1002
C2	1.5133		1.3627	2.4803	3.6388	2.6809	2.1493	1.0950	2.1725	2.1623	2.1623
C3	2.5555	1.3627		1.4806	2.4197	2.2051	1.0901	2.1152	2.7087	3.2723	3.2723
C4	3.9111	2.4803	1.4806		1.2583	1.1106	2.1968	2.6715	4.1843	4.5292	4.5292
O5	4.9720	3.6388	2.4197	1.2583		2.0547	2.6717	3.9277	5.0534	5.6206	5.6206
H6	4.1942	2.6809	2.2051	1.1106	2.0547		3.1491	2.3972	4.7155	4.6945	4.6945
H7	2.8321	2.1493	1.0901	2.1968	2.6717	3.1491		3.1015	2.5375	3.5970	3.5970
H8	2.2269	1.0950	2.1152	2.6715	3.9277	2.3972	3.1015		3.1274	2.5845	2.5845
H9	1.0956	2.1725	2.7087	4.1843	5.0534	4.7155	2.5375	3.1274		1.7819	1.7819
H10	1.1002	2.1623	3.2723	4.5292	5.6206	4.6945	3.5970	2.5845	1.7819		1.7644
H11	1.1002	2.1623	3.2723	4.5292	5.6206	4.6945	3.5970	2.5845	1.7819	1.7644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.305	C1	C2	H8	116.326
C2	C1	H9	111.763	C2	C1	H10	110.660
C2	C1	H11	110.660	C2	C3	C4	121.404
C2	C3	H7	122.000	C3	C2	H8	118.369
C3	C4	O5	123.918	C3	C4	H6	115.903
C4	C3	H7	116.597	O5	C4	H6	120.179
H9	C1	H10	108.486	H9	C1	H11	108.486
H10	C1	H11	106.612

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

using model chemistry: B3LYP/CEP-121G

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	-0.606
2	C	-0.022
3	C	0.034
4	C	-0.183
5	O	-0.157
6	H	0.087
7	H	0.171
8	H	0.154
9	H	0.177
10	H	0.173
11	H	0.173

	x	y	z	Total
	3.642	-2.782	0.000	4.583
CHELPG
AIM
ESP

	x	y	z
x	10.558	-2.627	0.000
y	-2.627	8.343	0.000
z	0.000	0.000	4.267

<r²>	133.948
(<r²>)^1/2	11.574

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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