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	hartrees
Energy at 0K	-229.853247
Energy at 298.15K	-229.859309
Nuclear repulsion energy	154.270404

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3340	3021	10.23
2	A'	3299	2984	33.99
3	A'	3264	2952	14.05
4	A'	3182	2877	28.39
5	A'	3118	2820	102.76
6	A'	1990	1800	450.02
7	A'	1862	1684	28.88
8	A'	1619	1464	14.75
9	A'	1556	1407	1.31
10	A'	1547	1399	6.82
11	A'	1442	1304	4.78
12	A'	1395	1262	0.29
13	A'	1255	1135	61.81
14	A'	1156	1045	32.29
15	A'	1010	914	16.72
16	A'	582	527	14.51
17	A'	490	443	2.33
18	A'	225	204	8.74
19	A"	3229	2920	30.71
20	A"	1613	1459	9.03
21	A"	1186	1073	3.73
22	A"	1137	1028	1.01
23	A"	1101	996	50.20
24	A"	863	781	0.50
25	A"	309	279	10.69
26	A"	207	187	0.22
27	A"	136	123	3.31

Atom	x (Å)	y (Å)	z (Å)
C1	2.378	-0.474	0.000
C2	0.891	-0.646	0.000
C3	0.000	0.332	0.000
C4	-1.448	0.050	0.000
O5	-2.290	0.883	0.000
H6	-1.716	-1.014	0.000
H7	0.286	1.371	0.000
H8	0.534	-1.666	0.000
H9	2.662	0.570	0.000
H10	2.816	-0.949	0.873
H11	2.816	-0.949	-0.873

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4976	2.5113	3.8617	4.8620	4.1301	2.7898	2.1959	1.0825	1.0858	1.0858
C2	1.4976		1.3230	2.4396	3.5294	2.6328	2.1054	1.0803	2.1487	2.1356	2.1356
C3	2.5113	1.3230		1.4749	2.3557	2.1812	1.0768	2.0680	2.6724	3.2146	3.2146
C4	3.8617	2.4396	1.4749		1.1849	1.0971	2.1789	2.6209	4.1422	4.4652	4.4652
O5	4.8620	3.5294	2.3557	1.1849		1.9814	2.6218	3.8040	4.9620	5.4949	5.4949
H6	4.1301	2.6328	2.1812	1.0971	1.9814		3.1132	2.3427	4.6559	4.6161	4.6161
H7	2.7898	2.1054	1.0768	2.1789	2.6218	3.1132		3.0463	2.5073	3.5419	3.5419
H8	2.1959	1.0803	2.0680	2.6209	3.8040	2.3427	3.0463		3.0869	2.5464	2.5464
H9	1.0825	2.1487	2.6724	4.1422	4.9620	4.6559	2.5073	3.0869		1.7592	1.7592
H10	1.0858	2.1356	3.2146	4.4652	5.4949	4.6161	3.5419	2.5464	1.7592		1.7459
H11	1.0858	2.1356	3.2146	4.4652	5.4949	4.6161	3.5419	2.5464	1.7592	1.7459

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.725	C1	C2	H8	115.878
C2	C1	H9	111.766	C2	C1	H10	110.500
C2	C1	H11	110.500	C2	C3	C4	121.281
C2	C3	H7	122.310	C3	C2	H8	118.397
C3	C4	O5	124.311	C3	C4	H6	115.214
C4	C3	H7	116.410	O5	C4	H6	120.475
H9	C1	H10	108.452	H9	C1	H11	108.452
H10	C1	H11	107.017

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

using model chemistry: HF/6-311G*

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	CHELPG	ESP
1	C	-0.639	0.053	-0.240
2	C	-0.160	-0.053	0.043
3	C	-0.337	-0.410	-0.461
4	C	0.229	0.639	0.583
5	O	-0.405	-0.544	-0.517
6	H	0.168	-0.041	-0.019
7	H	0.233	0.201	0.228
8	H	0.222	0.110	0.111
9	H	0.229	0.016	0.094
10	H	0.230	0.015	0.089
11	H	0.230	0.015	0.089

	x	y	z	Total
	3.427	-2.244	0.000	4.096
CHELPG
AIM
ESP	3.437	-2.222	0.000	4.092

	x	y	z
x	9.408	-2.023	0.000
y	-2.023	7.066	0.000
z	0.000	0.000	3.931

<r²>	159.805
(<r²>)^1/2	12.641

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

using model chemistry: HF/6-311G*

States and conformations

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