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	hartrees
Energy at 0K	-231.157705
Energy at 298.15K	-231.163456
Nuclear repulsion energy	151.963619

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3088	3071	10.06
2	A'	3051	3034	28.37
3	A'	3033	3017	0.26
4	A'	2947	2930	13.80
5	A'	2740	2725	122.66
6	A'	1711	1701	220.76
7	A'	1640	1631	57.55
8	A'	1446	1438	16.64
9	A'	1388	1381	2.24
10	A'	1369	1362	1.77
11	A'	1295	1288	3.03
12	A'	1241	1234	0.01
13	A'	1130	1124	51.82
14	A'	1058	1052	18.06
15	A'	917	912	28.17
16	A'	526	523	6.65
17	A'	447	444	1.98
18	A'	202	201	5.07
19	A"	2987	2970	12.68
20	A"	1440	1432	5.76
21	A"	1039	1033	1.19
22	A"	1007	1002	4.48
23	A"	983	977	16.46
24	A"	778	773	0.11
25	A"	294	292	4.95
26	A"	203	201	0.42
27	A"	129	129	1.09

Atom	x (Å)	y (Å)	z (Å)
C1	2.396	-0.515	0.000
C2	0.902	-0.665	0.000
C3	0.000	0.339	0.000
C4	-1.451	0.071	0.000
O5	-2.322	0.929	0.000
H6	-1.709	-1.025	0.000
H7	0.303	1.391	0.000
H8	0.521	-1.695	0.000
H9	2.706	0.540	0.000
H10	2.838	-1.011	0.882
H11	2.838	-1.011	-0.882

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5014	2.5435	3.8905	4.9338	4.1363	2.8306	2.2152	1.0996	1.1046	1.1046
C2	1.5014		1.3495	2.4644	3.5961	2.6355	2.1410	1.0982	2.1693	2.1559	2.1559
C3	2.5435	1.3495		1.4753	2.3958	2.1869	1.0942	2.0996	2.7134	3.2644	3.2644
C4	3.8905	2.4644	1.4753		1.2232	1.1255	2.1950	2.6459	4.1829	4.5100	4.5100
O5	4.9338	3.5961	2.3958	1.2232		2.0476	2.6654	3.8682	5.0431	5.5829	5.5829
H6	4.1363	2.6355	2.1869	1.1255	2.0476		3.1439	2.3281	4.6841	4.6320	4.6320
H7	2.8306	2.1410	1.0942	2.1950	2.6654	3.1439		3.0932	2.5493	3.6019	3.6019
H8	2.2152	1.0982	2.0996	2.6459	3.8682	2.3281	3.0932		3.1255	2.5723	2.5723
H9	1.0996	2.1693	2.7134	4.1829	5.0431	4.6841	2.5493	3.1255		1.7891	1.7891
H10	1.1046	2.1559	3.2644	4.5100	5.5829	4.6320	3.6019	2.5723	1.7891		1.7647
H11	1.1046	2.1559	3.2644	4.5100	5.5829	4.6320	3.6019	2.5723	1.7891	1.7647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.209	C1	C2	H8	116.022
C2	C1	H9	112.106	C2	C1	H10	110.718
C2	C1	H11	110.718	C2	C3	C4	121.422
C2	C3	H7	122.003	C3	C2	H8	117.769
C3	C4	O5	124.939	C3	C4	H6	113.785
C4	C3	H7	116.575	O5	C4	H6	121.276
H9	C1	H10	108.521	H9	C1	H11	108.521
H10	C1	H11	106.034

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

using model chemistry: BLYP/6-31G(2df,p)

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	-0.402
2	C	0.035
3	C	-0.094
4	C	0.120
5	O	-0.239
6	H	0.042
7	H	0.081
8	H	0.082
9	H	0.119
10	H	0.128
11	H	0.128

	x	y	z	Total
	3.345	-1.755	0.000	3.778
CHELPG
AIM
ESP

	x	y	z
x	11.019	-1.841	0.000
y	-1.841	7.397	0.000
z	0.000	0.000	4.127

<r²>	163.034
(<r²>)^1/2	12.768

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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