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	hartrees
Energy at 0K	-231.246650
Energy at 298.15K	-231.252502
Nuclear repulsion energy	152.579712

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3071	7.07
2	A'	3130	3036	24.93
3	A'	3113	3020	0.40
4	A'	3020	2930	13.75
5	A'	2848	2763	119.03
6	A'	1790	1737	282.60
7	A'	1714	1662	46.44
8	A'	1454	1411	17.01
9	A'	1404	1362	2.85
10	A'	1392	1350	2.69
11	A'	1315	1275	4.19
12	A'	1257	1219	1.37
13	A'	1158	1123	55.57
14	A'	1099	1066	14.55
15	A'	938	910	27.95
16	A'	542	526	8.90
17	A'	460	446	2.21
18	A'	208	202	5.55
19	A"	3073	2981	11.09
20	A"	1448	1404	8.02
21	A"	1059	1028	0.79
22	A"	1030	999	1.15
23	A"	1004	974	27.96
24	A"	796	772	0.04
25	A"	301	292	6.42
26	A"	207	201	0.53
27	A"	134	130	1.06

Atom	x (Å)	y (Å)	z (Å)
C1	2.385	-0.508	0.000
C2	0.898	-0.661	0.000
C3	0.000	0.339	0.000
C4	-1.446	0.066	0.000
O5	-2.309	0.921	0.000
H6	-1.709	-1.026	0.000
H7	0.301	1.392	0.000
H8	0.515	-1.691	0.000
H9	2.692	0.548	0.000
H10	2.827	-1.003	0.883
H11	2.827	-1.003	-0.883

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4945	2.5308	3.8734	4.9065	4.1266	2.8208	2.2124	1.1000	1.1045	1.1045
C2	1.4945		1.3444	2.4543	3.5761	2.6327	2.1388	1.0991	2.1636	2.1488	2.1488
C3	2.5308	1.3444		1.4714	2.3812	2.1876	1.0952	2.0950	2.7004	3.2516	3.2516
C4	3.8734	2.4543	1.4714		1.2145	1.1237	2.1927	2.6336	4.1661	4.4923	4.4923
O5	4.9065	3.5761	2.3812	1.2145		2.0370	2.6519	3.8471	5.0153	5.5552	5.5552
H6	4.1266	2.6327	2.1876	1.1237	2.0370		3.1445	2.3219	4.6745	4.6215	4.6215
H7	2.8208	2.1388	1.0952	2.1927	2.6519	3.1445		3.0913	2.5366	3.5918	3.5918
H8	2.2124	1.0991	2.0950	2.6336	3.8471	2.3219	3.0913		3.1232	2.5687	2.5687
H9	1.1000	2.1636	2.7004	4.1661	5.0153	4.6745	2.5366	3.1232		1.7896	1.7896
H10	1.1045	2.1488	3.2516	4.4923	5.5552	4.6215	3.5918	2.5687	1.7896		1.7658
H11	1.1045	2.1488	3.2516	4.4923	5.5552	4.6215	3.5918	2.5687	1.7896	1.7658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.038	C1	C2	H8	116.260
C2	C1	H9	112.114	C2	C1	H10	110.647
C2	C1	H11	110.647	C2	C3	C4	121.225
C2	C3	H7	122.166	C3	C2	H8	117.702
C3	C4	O5	124.612	C3	C4	H6	114.244
C4	C3	H7	116.609	O5	C4	H6	121.144
H9	C1	H10	108.539	H9	C1	H11	108.539
H10	C1	H11	106.143

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

using model chemistry: B3LYP/cc-pVDZ

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	0.031
2	C	-0.050
3	C	-0.021
4	C	0.178
5	O	-0.208
6	H	-0.034
7	H	-0.012
8	H	-0.006
9	H	0.029
10	H	0.047
11	H	0.047

	x	y	z	Total
	3.299	-1.837	0.000	3.776
CHELPG
AIM
ESP

	x	y	z
x	10.548	-1.842	0.000
y	-1.842	7.432	0.000
z	0.000	0.000	3.877

<r²>	161.809
(<r²>)^1/2	12.720

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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