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	hartrees
Energy at 0K	-229.898314
Energy at 298.15K	-229.904402
HF Energy	-229.898314
Nuclear repulsion energy	154.541872

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3322	3011	6.05
2	A'	3281	2974	23.17
3	A'	3246	2942	10.80
4	A'	3162	2866	21.79
5	A'	3088	2799	81.76
6	A'	1970	1785	468.24
7	A'	1848	1675	35.49
8	A'	1601	1451	15.14
9	A'	1543	1398	1.05
10	A'	1536	1392	4.85
11	A'	1434	1300	4.65
12	A'	1389	1259	0.57
13	A'	1252	1135	64.81
14	A'	1150	1043	33.20
15	A'	1005	911	18.55
16	A'	583	528	12.81
17	A'	490	444	2.37
18	A'	227	206	9.02
19	A"	3208	2908	20.15
20	A"	1597	1447	7.73
21	A"	1185	1074	3.94
22	A"	1143	1036	1.32
23	A"	1101	998	46.66
24	A"	872	790	0.50
25	A"	312	283	9.92
26	A"	216	196	0.18
27	A"	136	123	3.35

Atom	x (Å)	y (Å)	z (Å)
C1	2.366	-0.473	0.000
C2	0.883	-0.643	0.000
C3	0.000	0.335	0.000
C4	-1.435	0.046	0.000
O5	-2.279	0.879	0.000
H6	-1.711	-1.009	0.000
H7	0.292	1.368	0.000
H8	0.517	-1.656	0.000
H9	2.648	0.571	0.000
H10	2.800	-0.949	0.872
H11	2.800	-0.949	-0.872

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4922	2.4998	3.8357	4.8375	4.1116	2.7727	2.1949	1.0807	1.0844	1.0844
C2	1.4922		1.3182	2.4185	3.5099	2.6197	2.0964	1.0770	2.1421	2.1279	2.1279
C3	2.4998	1.3182		1.4635	2.3432	2.1757	1.0732	2.0576	2.6587	3.2016	3.2016
C4	3.8357	2.4185	1.4635		1.1860	1.0911	2.1742	2.5905	4.1164	4.4368	4.4368
O5	4.8375	3.5099	2.3432	1.1860		1.9721	2.6170	3.7750	4.9370	5.4683	5.4683
H6	4.1116	2.6197	2.1757	1.0911	1.9721		3.1081	2.3203	4.6364	4.5948	4.5948
H7	2.7727	2.0964	1.0732	2.1742	2.6170	3.1081		3.0327	2.4876	3.5242	3.5242
H8	2.1949	1.0770	2.0576	2.5905	3.7750	2.3203	3.0327		3.0822	2.5439	2.5439
H9	1.0807	2.1421	2.6587	4.1164	4.9370	4.6364	2.4876	3.0822		1.7585	1.7585
H10	1.0844	2.1279	3.2016	4.4368	5.4683	4.5948	3.5242	2.5439	1.7585		1.7436
H11	1.0844	2.1279	3.2016	4.4368	5.4683	4.5948	3.5242	2.5439	1.7585	1.7436

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.496	C1	C2	H8	116.437
C2	C1	H9	111.731	C2	C1	H10	110.346
C2	C1	H11	110.346	C2	C3	C4	120.698
C2	C3	H7	122.148	C3	C2	H8	118.067
C3	C4	O5	124.020	C3	C4	H6	116.029
C4	C3	H7	117.155	O5	C4	H6	119.950
H9	C1	H10	108.628	H9	C1	H11	108.628
H10	C1	H11	107.021

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

using model chemistry: HF/Def2TZVPP

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	-0.129
2	C	0.006
3	C	-0.162
4	C	0.301
5	O	-0.408
6	H	0.031
7	H	0.081
8	H	0.069
9	H	0.071
10	H	0.070
11	H	0.070

	x	y	z	Total
	3.595	-2.264	0.000	4.249
CHELPG
AIM
ESP

	x	y	z
x	10.153	-1.961	0.000
y	-1.961	7.470	0.000
z	0.000	0.000	4.970

<r²>	159.221
(<r²>)^1/2	12.618

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

using model chemistry: HF/Def2TZVPP

States and conformations

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