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	hartrees
Energy at 0K	-231.200503
Energy at 298.15K	-231.206323
Nuclear repulsion energy	151.329263

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3076	10.65
2	A'	3157	3035	40.90
3	A'	3137	3015	1.05
4	A'	3032	2915	15.57
5	A'	2958	2843	99.61
6	A'	1707	1641	181.97
7	A'	1661	1597	135.16
8	A'	1508	1450	23.86
9	A'	1443	1387	19.12
10	A'	1425	1370	6.58
11	A'	1333	1281	4.18
12	A'	1295	1245	0.51
13	A'	1184	1138	50.07
14	A'	1110	1067	15.51
15	A'	957	920	30.34
16	A'	535	515	11.86
17	A'	462	444	2.70
18	A'	209	201	7.00
19	A"	3100	2980	22.22
20	A"	1504	1446	17.30
21	A"	1089	1046	0.10
22	A"	1031	991	50.23
23	A"	1011	972	14.88
24	A"	817	785	0.13
25	A"	297	286	12.69
26	A"	191	184	0.75
27	A"	134	128	1.61

Atom	x (Å)	y (Å)	z (Å)
C1	2.402	-0.511	0.000
C2	0.906	-0.675	0.000
C3	0.000	0.336	0.000
C4	-1.447	0.060	0.000
O5	-2.335	0.941	0.000
H6	-1.719	-1.017	0.000
H7	0.302	1.382	0.000
H8	0.533	-1.703	0.000
H9	2.698	0.544	0.000
H10	2.845	-0.996	0.882
H11	2.845	-0.996	-0.882

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5049	2.5473	3.8910	4.9546	4.1526	2.8275	2.2170	1.0952	1.0997	1.0997
C2	1.5049		1.3575	2.4649	3.6214	2.6479	2.1437	1.0942	2.1665	2.1541	2.1541
C3	2.5473	1.3575		1.4727	2.4118	2.1876	1.0889	2.1078	2.7059	3.2632	3.2632
C4	3.8910	2.4649	1.4727		1.2511	1.1103	2.1924	2.6510	4.1726	4.5069	4.5069
O5	4.9546	3.6214	2.4118	1.2511		2.0518	2.6735	3.9008	5.0483	5.6002	5.6002
H6	4.1526	2.6479	2.1876	1.1103	2.0518		3.1369	2.3550	4.6847	4.6490	4.6490
H7	2.8275	2.1437	1.0889	2.1924	2.6735	3.1369		3.0940	2.5383	3.5920	3.5920
H8	2.2170	1.0942	2.1078	2.6510	3.9008	2.3550	3.0940		3.1199	2.5733	2.5733
H9	1.0952	2.1665	2.7059	4.1726	5.0483	4.6847	2.5383	3.1199		1.7807	1.7807
H10	1.0997	2.1541	3.2632	4.5069	5.6002	4.6490	3.5920	2.5733	1.7807		1.7634
H11	1.0997	2.1541	3.2632	4.5069	5.6002	4.6490	3.5920	2.5733	1.7807	1.7634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.644	C1	C2	H8	116.179
C2	C1	H9	111.899	C2	C1	H10	110.629
C2	C1	H11	110.629	C2	C3	C4	121.073
C2	C3	H7	122.005	C3	C2	H8	118.178
C3	C4	O5	124.415	C3	C4	H6	115.034
C4	C3	H7	116.921	O5	C4	H6	120.550
H9	C1	H10	108.447	H9	C1	H11	108.447
H10	C1	H11	106.607

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

using model chemistry: B3LYP/LANL2DZ

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	-0.675
2	C	-0.089
3	C	-0.216
4	C	-0.065
5	O	-0.240
6	H	0.156
7	H	0.258
8	H	0.208
9	H	0.221
10	H	0.221
11	H	0.221

	x	y	z	Total
	3.989	-2.461	0.000	4.687
CHELPG
AIM
ESP

	x	y	z
x	10.314	-2.342	0.000
y	-2.342	6.882	0.000
z	0.000	0.000	3.634

<r²>	164.397
(<r²>)^1/2	12.822

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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