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	hartrees
Energy at 0K	-231.333969
Energy at 298.15K	-231.339823
HF Energy	-231.333969
Nuclear repulsion energy	153.442024

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3044	6.46
2	A'	3125	3009	22.92
3	A'	3107	2991	1.08
4	A'	3022	2909	11.31
5	A'	2870	2763	100.19
6	A'	1766	1700	321.12
7	A'	1701	1638	57.10
8	A'	1485	1429	20.66
9	A'	1420	1367	2.93
10	A'	1414	1361	3.95
11	A'	1333	1283	3.60
12	A'	1284	1236	0.08
13	A'	1168	1125	61.36
14	A'	1093	1052	20.64
15	A'	944	908	28.45
16	A'	546	526	8.38
17	A'	462	445	2.31
18	A'	211	203	6.74
19	A"	3064	2950	9.79
20	A"	1478	1423	8.55
21	A"	1076	1036	1.74
22	A"	1034	995	2.48
23	A"	1010	972	36.28
24	A"	804	774	0.01
25	A"	299	288	7.64
26	A"	202	194	0.34
27	A"	130	125	1.67

Atom	x (Å)	y (Å)	z (Å)
C1	2.374	-0.498	0.000
C2	0.893	-0.658	0.000
C3	0.000	0.336	0.000
C4	-1.436	0.060	0.000
O5	-2.299	0.912	0.000
H6	-1.708	-1.015	0.000
H7	0.300	1.377	0.000
H8	0.516	-1.679	0.000
H9	2.669	0.551	0.000
H10	2.814	-0.983	0.876
H11	2.814	-0.983	-0.876

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4904	2.5164	3.8511	4.8809	4.1145	2.7964	2.2015	1.0892	1.0931	1.0931
C2	1.4904		1.3359	2.4370	3.5565	2.6244	2.1201	1.0874	2.1488	2.1360	2.1360
C3	2.5164	1.3359		1.4624	2.3697	2.1770	1.0838	2.0793	2.6775	3.2282	3.2282
C4	3.8511	2.4370	1.4624		1.2122	1.1083	2.1791	2.6143	4.1343	4.4626	4.4626
O5	4.8809	3.5565	2.3697	1.2122		2.0151	2.6396	3.8254	4.9806	5.5218	5.5218
H6	4.1145	2.6244	2.1770	1.1083	2.0151		3.1225	2.3208	4.6480	4.6053	4.6053
H7	2.7964	2.1201	1.0838	2.1791	2.6396	3.1225		3.0634	2.5092	3.5575	3.5575
H8	2.2015	1.0874	2.0793	2.6143	3.8254	2.3208	3.0634		3.0990	2.5552	2.5552
H9	1.0892	2.1488	2.6775	4.1343	4.9806	4.6480	2.5092	3.0990		1.7717	1.7717
H10	1.0931	2.1360	3.2282	4.4626	5.5218	4.6053	3.5575	2.5552	1.7717		1.7514
H11	1.0931	2.1360	3.2282	4.4626	5.5218	4.6053	3.5575	2.5552	1.7717	1.7514

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.739	C1	C2	H8	116.428
C2	C1	H9	111.874	C2	C1	H10	110.597
C2	C1	H11	110.597	C2	C3	C4	121.053
C2	C3	H7	122.027	C3	C2	H8	117.833
C3	C4	O5	124.481	C3	C4	H6	115.041
C4	C3	H7	116.920	O5	C4	H6	120.479
H9	C1	H10	108.560	H9	C1	H11	108.560
H10	C1	H11	106.472

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

using model chemistry: B3LYP/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	-0.199
2	C	-0.072
3	C	-0.105
4	C	0.115
5	O	-0.279
6	H	0.050
7	H	0.108
8	H	0.103
9	H	0.086
10	H	0.096
11	H	0.096

	x	y	z	Total
	3.614	-2.037	0.000	4.149
CHELPG
AIM
ESP

	x	y	z
x	11.372	-1.960	0.000
y	-1.960	7.937	0.000
z	0.000	0.000	5.126

<r²>	160.779
(<r²>)^1/2	12.680

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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