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	hartrees
Energy at 0K	-230.954788
Energy at 298.15K	-230.960522
Nuclear repulsion energy	151.902446

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3101	3083	7.22
2	A'	3075	3057	16.43
3	A'	3047	3029	6.45
4	A'	2960	2943	10.72
5	A'	2745	2729	133.96
6	A'	1732	1722	247.29
7	A'	1663	1654	55.45
8	A'	1404	1396	19.34
9	A'	1352	1344	2.90
10	A'	1336	1329	5.48
11	A'	1269	1261	4.12
12	A'	1211	1203	3.29
13	A'	1126	1120	50.48
14	A'	1085	1079	10.40
15	A'	909	904	30.90
16	A'	526	523	7.49
17	A'	447	445	2.38
18	A'	199	198	4.63
19	A"	3018	3001	6.76
20	A"	1395	1387	8.77
21	A"	1014	1008	1.00
22	A"	992	986	3.64
23	A"	968	962	24.00
24	A"	768	764	0.16
25	A"	297	296	5.82
26	A"	201	200	0.71
27	A"	128	128	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	2.389	-0.515	0.000
C2	0.904	-0.663	0.000
C3	0.000	0.345	0.000
C4	-1.445	0.069	0.000
O5	-2.321	0.925	0.000
H6	-1.700	-1.037	0.000
H7	0.305	1.405	0.000
H8	0.510	-1.698	0.000
H9	2.706	0.545	0.000
H10	2.834	-1.018	0.886
H11	2.834	-1.018	-0.886

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4927	2.5393	3.8786	4.9258	4.1217	2.8343	2.2201	1.1069	1.1117	1.1117
C2	1.4927		1.3540	2.4603	3.5949	2.6299	2.1534	1.1073	2.1695	2.1536	2.1536
C3	2.5393	1.3540		1.4715	2.3928	2.1910	1.1030	2.1061	2.7129	3.2672	3.2672
C4	3.8786	2.4603	1.4715		1.2251	1.1351	2.2021	2.6355	4.1781	4.5032	4.5032
O5	4.9258	3.5949	2.3928	1.2251		2.0588	2.6697	3.8600	5.0413	5.5802	5.5802
H6	4.1217	2.6299	2.1910	1.1351	2.0588		3.1598	2.3063	4.6807	4.6194	4.6194
H7	2.8343	2.1534	1.1030	2.2021	2.6697	3.1598		3.1103	2.5502	3.6130	3.6130
H8	2.2201	1.1073	2.1061	2.6355	3.8600	2.3063	3.1103		3.1388	2.5786	2.5786
H9	1.1069	2.1695	2.7129	4.1781	5.0413	4.6807	2.5502	3.1388		1.8013	1.8013
H10	1.1117	2.1536	3.2672	4.5032	5.5802	4.6194	3.6130	2.5786	1.8013		1.7727
H11	1.1117	2.1536	3.2672	4.5032	5.5802	4.6194	3.6130	2.5786	1.8013	1.7727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.188	C1	C2	H8	116.489
C2	C1	H9	112.293	C2	C1	H10	110.714
C2	C1	H11	110.714	C2	C3	C4	121.036
C2	C3	H7	122.096	C3	C2	H8	117.322
C3	C4	O5	124.826	C3	C4	H6	113.769
C4	C3	H7	116.868	O5	C4	H6	121.405
H9	C1	H10	108.564	H9	C1	H11	108.564
H10	C1	H11	105.745

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

using model chemistry: PBEPBE/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	-0.013
2	C	-0.062
3	C	-0.023
4	C	0.145
5	O	-0.187
6	H	-0.028
7	H	-0.004
8	H	0.004
9	H	0.043
10	H	0.062
11	H	0.062

	x	y	z	Total
	3.339	-1.715	0.000	3.754
CHELPG
AIM
ESP

	x	y	z
x	11.149	-1.848	0.000
y	-1.848	7.643	0.000
z	0.000	0.000	3.945

<r²>	162.739
(<r²>)^1/2	12.757

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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