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	hartrees
Energy at 0K	-229.667771
Energy at 298.15K	-229.673556
Nuclear repulsion energy	151.483780

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	3093	6.67
2	A'	3075	3047	17.08
3	A'	3047	3019	3.30
4	A'	2968	2941	7.24
5	A'	2756	2731	128.88
6	A'	1656	1641	136.21
7	A'	1652	1637	51.55
8	A'	1498	1484	23.89
9	A'	1411	1398	14.27
10	A'	1398	1385	3.07
11	A'	1318	1306	2.94
12	A'	1267	1256	1.32
13	A'	1132	1122	33.60
14	A'	1062	1052	28.68
15	A'	942	933	33.95
16	A'	521	516	7.22
17	A'	456	452	2.22
18	A'	203	201	3.88
19	A"	3016	2989	8.66
20	A"	1496	1483	12.82
21	A"	1063	1053	1.57
22	A"	1023	1014	6.97
23	A"	987	978	42.02
24	A"	789	782	0.21
25	A"	299	296	7.03
26	A"	195	193	0.47
27	A"	133	132	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	2.407	-0.457	0.000
C2	0.916	-0.645	0.000
C3	0.000	0.348	0.000
C4	-1.439	0.033	0.000
O5	-2.363	0.869	0.000
H6	-1.629	-1.076	0.000
H7	0.287	1.404	0.000
H8	0.554	-1.685	0.000
H9	2.679	0.611	0.000
H10	2.858	-0.940	0.888
H11	2.858	-0.940	-0.888

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5028	2.5377	3.8771	4.9510	4.0829	2.8203	2.2227	1.1022	1.1073	1.1073
C2	1.5028		1.3504	2.4506	3.6117	2.5809	2.1430	1.1013	2.1652	2.1561	2.1561
C3	2.5377	1.3504		1.4734	2.4202	2.1632	1.0947	2.1069	2.6923	3.2580	3.2580
C4	3.8771	2.4506	1.4734		1.2464	1.1246	2.2050	2.6316	4.1591	4.4947	4.4947
O5	4.9510	3.6117	2.4202	1.2464		2.0790	2.7042	3.8777	5.0493	5.5968	5.5968
H6	4.0829	2.5809	2.1632	1.1246	2.0790		3.1339	2.2666	4.6268	4.5761	4.5761
H7	2.8203	2.1430	1.0947	2.2050	2.7042	3.1339		3.1005	2.5199	3.5902	3.5902
H8	2.2227	1.1013	2.1069	2.6316	3.8777	2.2666	3.1005		3.1287	2.5792	2.5792
H9	1.1022	2.1652	2.6923	4.1591	5.0493	4.6268	2.5199	3.1287		1.7962	1.7962
H10	1.1073	2.1561	3.2580	4.4947	5.5968	4.5761	3.5902	2.5792	1.7962		1.7770
H11	1.1073	2.1561	3.2580	4.4947	5.5968	4.5761	3.5902	2.5792	1.7962	1.7770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.510	C1	C2	H8	116.350
C2	C1	H9	111.507	C2	C1	H10	110.474
C2	C1	H11	110.474	C2	C3	C4	120.354
C2	C3	H7	122.080	C3	C2	H8	118.140
C3	C4	O5	125.506	C3	C4	H6	112.047
C4	C3	H7	117.565	O5	C4	H6	122.447
H9	C1	H10	108.765	H9	C1	H11	108.765
H10	C1	H11	106.714

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

using model chemistry: PBEPBE/3-21G

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	-0.652
2	C	-0.155
3	C	-0.256
4	C	0.204
5	O	-0.408
6	H	0.150
7	H	0.214
8	H	0.211
9	H	0.226
10	H	0.234
11	H	0.234

	x	y	z	Total
	3.367	-1.602	0.000	3.728
CHELPG
AIM
ESP

	x	y	z
x	10.119	-1.832	0.000
y	-1.832	6.626	0.000
z	0.000	0.000	3.077

<r²>	163.285
(<r²>)^1/2	12.778

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

using model chemistry: PBEPBE/3-21G

States and conformations

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