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	hartrees
Energy at 0K	-230.940353
Energy at 298.15K	-230.946071
HF Energy	-230.940353
Nuclear repulsion energy	152.040350

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3115	3064	8.15
2	A'	3081	3030	22.22
3	A'	3058	3007	5.29
4	A'	2972	2923	11.23
5	A'	2781	2735	128.73
6	A'	1738	1709	236.53
7	A'	1669	1642	51.41
8	A'	1463	1439	20.46
9	A'	1392	1369	2.26
10	A'	1383	1361	4.74
11	A'	1298	1277	3.21
12	A'	1246	1225	0.71
13	A'	1146	1127	53.47
14	A'	1088	1070	14.12
15	A'	925	910	29.08
16	A'	529	520	7.75
17	A'	449	441	2.32
18	A'	200	197	5.14
19	A"	3025	2975	9.98
20	A"	1455	1431	9.57
21	A"	1036	1019	0.28
22	A"	999	983	9.19
23	A"	970	954	21.86
24	A"	768	755	0.17
25	A"	294	289	6.40
26	A"	199	196	0.54
27	A"	127	125	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	2.399	-0.501	0.000
C2	0.907	-0.662	0.000
C3	0.000	0.340	0.000
C4	-1.454	0.062	0.000
O5	-2.327	0.916	0.000
H6	-1.704	-1.036	0.000
H7	0.293	1.397	0.000
H8	0.536	-1.699	0.000
H9	2.695	0.560	0.000
H10	2.843	-0.990	0.885
H11	2.843	-0.990	-0.885

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5004	2.5419	3.8933	4.9340	4.1380	2.8346	2.2144	1.1013	1.1050	1.1050
C2	1.5004		1.3515	2.4692	3.5987	2.6381	2.1484	1.1009	2.1657	2.1543	2.1543
C3	2.5419	1.3515		1.4800	2.3976	2.1905	1.0968	2.1079	2.7042	3.2616	3.2616
C4	3.8933	2.4692	1.4800		1.2217	1.1262	2.1986	2.6568	4.1786	4.5117	4.5117
O5	4.9340	3.5987	2.3976	1.2217		2.0487	2.6645	3.8774	5.0353	5.5815	5.5815
H6	4.1380	2.6381	2.1905	1.1262	2.0487		3.1479	2.3365	4.6801	4.6335	4.6335
H7	2.8346	2.1484	1.0968	2.1986	2.6645	3.1479		3.1050	2.5437	3.6034	3.6034
H8	2.2144	1.1009	2.1079	2.6568	3.8774	2.3365	3.1050		3.1243	2.5709	2.5709
H9	1.1013	2.1657	2.7042	4.1786	5.0353	4.6801	2.5437	3.1243		1.7910	1.7910
H10	1.1050	2.1543	3.2616	4.5117	5.5815	4.6335	3.6034	2.5709	1.7910		1.7709
H11	1.1050	2.1543	3.2616	4.5117	5.5815	4.6335	3.6034	2.5709	1.7910	1.7709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.991	C1	C2	H8	115.848
C2	C1	H9	111.778	C2	C1	H10	110.643
C2	C1	H11	110.643	C2	C3	C4	121.323
C2	C3	H7	122.341	C3	C2	H8	118.161
C3	C4	O5	124.837	C3	C4	H6	113.698
C4	C3	H7	116.336	O5	C4	H6	121.466
H9	C1	H10	108.541	H9	C1	H11	108.541
H10	C1	H11	106.519

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

using model chemistry: PBEPBEultrafine/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	-0.543
2	C	-0.087
3	C	-0.139
4	C	0.189
5	O	-0.385
6	H	0.098
7	H	0.154
8	H	0.154
9	H	0.183
10	H	0.188
11	H	0.188

	x	y	z	Total
	3.442	-1.809	0.000	3.889
CHELPG
AIM
ESP

	x	y	z
x	10.729	-1.942	0.001
y	-1.942	7.212	-0.000
z	0.001	-0.000	3.639

<r²>	162.444
(<r²>)^1/2	12.745

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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