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	hartrees
Energy at 0K	-231.148983
Energy at 298.15K	-231.154718
Nuclear repulsion energy	151.661543

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3094	3071	10.89
2	A'	3059	3035	30.12
3	A'	3041	3018	1.40
4	A'	2955	2932	14.68
5	A'	2763	2742	128.51
6	A'	1707	1694	227.39
7	A'	1650	1638	47.24
8	A'	1460	1448	16.59
9	A'	1392	1381	2.36
10	A'	1383	1373	1.92
11	A'	1298	1288	3.11
12	A'	1248	1238	0.04
13	A'	1135	1126	54.51
14	A'	1064	1055	17.97
15	A'	921	914	26.90
16	A'	528	524	7.57
17	A'	448	445	2.00
18	A'	204	202	5.28
19	A"	2998	2975	15.26
20	A"	1454	1442	6.86
21	A"	1038	1030	0.52
22	A"	1002	994	7.54
23	A"	973	966	17.21
24	A"	772	766	0.16
25	A"	292	290	5.64
26	A"	199	198	0.56
27	A"	129	128	1.01

Atom	x (Å)	y (Å)	z (Å)
C1	2.397	-0.522	0.000
C2	0.901	-0.673	0.000
C3	0.000	0.337	0.000
C4	-1.452	0.072	0.000
O5	-2.321	0.943	0.000
H6	-1.722	-1.020	0.000
H7	0.309	1.388	0.000
H8	0.517	-1.703	0.000
H9	2.707	0.533	0.000
H10	2.840	-1.017	0.883
H11	2.840	-1.017	-0.883

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5030	2.5463	3.8943	4.9404	4.1491	2.8299	2.2194	1.1000	1.1048	1.1048
C2	1.5030		1.3536	2.4682	3.6049	2.6466	2.1441	1.0993	2.1712	2.1577	2.1577
C3	2.5463	1.3536		1.4758	2.3989	2.1927	1.0954	2.1044	2.7142	3.2678	3.2678
C4	3.8943	2.4682	1.4758		1.2307	1.1249	2.1984	2.6508	4.1844	4.5149	4.5149
O5	4.9404	3.6049	2.3989	1.2307		2.0522	2.6677	3.8803	5.0450	5.5909	5.5909
H6	4.1491	2.6466	2.1927	1.1249	2.0522		3.1504	2.3414	4.6937	4.6468	4.6468
H7	2.8299	2.1441	1.0954	2.1984	2.6677	3.1504		3.0977	2.5459	3.6013	3.6013
H8	2.2194	1.0993	2.1044	2.6508	3.8803	2.3414	3.0977		3.1294	2.5775	2.5775
H9	1.1000	2.1712	2.7142	4.1844	5.0450	4.6937	2.5459	3.1294		1.7889	1.7889
H10	1.1048	2.1577	3.2678	4.5149	5.5909	4.6468	3.6013	2.5775	1.7889		1.7657
H11	1.1048	2.1577	3.2678	4.5149	5.5909	4.6468	3.6013	2.5775	1.7889	1.7657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.017	C1	C2	H8	116.190
C2	C1	H9	112.121	C2	C1	H10	110.742
C2	C1	H11	110.742	C2	C3	C4	121.406
C2	C3	H7	121.852	C3	C2	H8	117.793
C3	C4	O5	124.597	C3	C4	H6	114.267
C4	C3	H7	116.742	O5	C4	H6	121.136
H9	C1	H10	108.461	H9	C1	H11	108.461
H10	C1	H11	106.090

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

using model chemistry: BLYP/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	-0.327
2	C	-0.023
3	C	-0.056
4	C	0.260
5	O	-0.398
6	H	0.034
7	H	0.076
8	H	0.080
9	H	0.113
10	H	0.121
11	H	0.121

	x	y	z	Total
	3.394	-1.833	0.000	3.858
CHELPG
AIM
ESP

<r²>	163.490
(<r²>)^1/2	12.786

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

using model chemistry: BLYP/6-31G**

States and conformations

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