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	hartrees
Energy at 0K	-231.255526
Energy at 298.15K	-231.261355
Nuclear repulsion energy	152.689299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3066	6.77
2	A'	3138	3026	27.04
3	A'	3122	3010	0.64
4	A'	3030	2921	13.74
5	A'	2900	2797	98.94
6	A'	1767	1704	360.22
7	A'	1704	1643	49.29
8	A'	1488	1435	21.84
9	A'	1422	1371	3.23
10	A'	1415	1365	3.66
11	A'	1329	1282	3.19
12	A'	1282	1236	0.10
13	A'	1172	1130	63.78
14	A'	1097	1058	17.16
15	A'	944	910	28.11
16	A'	544	524	9.05
17	A'	460	444	2.36
18	A'	211	203	7.09
19	A"	3080	2970	10.44
20	A"	1482	1429	10.52
21	A"	1071	1033	1.88
22	A"	1027	990	5.20
23	A"	1002	966	38.34
24	A"	796	768	0.02
25	A"	296	285	8.86
26	A"	200	193	0.50
27	A"	130	125	1.59

Atom	x (Å)	y (Å)	z (Å)
C1	2.384	-0.509	0.000
C2	0.897	-0.665	0.000
C3	0.000	0.337	0.000
C4	-1.443	0.065	0.000
O5	-2.308	0.925	0.000
H6	-1.720	-1.013	0.000
H7	0.302	1.383	0.000
H8	0.519	-1.690	0.000
H9	2.685	0.542	0.000
H10	2.824	-0.997	0.879
H11	2.824	-0.997	-0.879

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4956	2.5299	3.8696	4.9066	4.1351	2.8131	2.2076	1.0933	1.0974	1.0974
C2	1.4956		1.3448	2.4507	3.5778	2.6399	2.1323	1.0921	2.1575	2.1438	2.1438
C3	2.5299	1.3448		1.4680	2.3819	2.1864	1.0883	2.0922	2.6927	3.2445	3.2445
C4	3.8696	2.4507	1.4680		1.2203	1.1128	2.1863	2.6318	4.1550	4.4835	4.4835
O5	4.9066	3.5778	2.3819	1.2203		2.0250	2.6500	3.8510	5.0077	5.5502	5.5502
H6	4.1351	2.6399	2.1864	1.1128	2.0250		3.1347	2.3392	4.6713	4.6279	4.6279
H7	2.8131	2.1323	1.0883	2.1863	2.6500	3.1347		3.0800	2.5267	3.5772	3.5772
H8	2.2076	1.0921	2.0922	2.6318	3.8510	2.3392	3.0800		3.1101	2.5619	2.5619
H9	1.0933	2.1575	2.6927	4.1550	5.0077	4.6713	2.5267	3.1101		1.7784	1.7784
H10	1.0974	2.1438	3.2445	4.4835	5.5502	4.6279	3.5772	2.5619	1.7784		1.7579
H11	1.0974	2.1438	3.2445	4.4835	5.5502	4.6279	3.5772	2.5619	1.7784	1.7579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.835	C1	C2	H8	116.233
C2	C1	H9	111.954	C2	C1	H10	110.594
C2	C1	H11	110.594	C2	C3	C4	121.145
C2	C3	H7	122.061	C3	C2	H8	117.932
C3	C4	O5	124.500	C3	C4	H6	115.121
C4	C3	H7	116.794	O5	C4	H6	120.380
H9	C1	H10	108.538	H9	C1	H11	108.538
H10	C1	H11	106.436

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

using model chemistry: B3LYP/6-31+G**

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	ESP
1	C	-0.678	-0.171
2	C	0.071	0.044
3	C	0.117	-0.395
4	C	0.010	0.536
5	O	-0.410	-0.498
6	H	0.105	-0.026
7	H	0.145	0.198
8	H	0.138	0.087
9	H	0.163	0.077
10	H	0.169	0.074
11	H	0.169	0.074

	x	y	z	Total
	3.763	-2.219	0.000	4.368
CHELPG
AIM
ESP	3.760	-2.180	0.000	4.347

	x	y	z
x	11.409	-2.210	0.000
y	-2.210	8.012	0.000
z	0.000	0.000	5.036

<r²>	162.284
(<r²>)^1/2	12.739

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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