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	hartrees
Energy at 0K	-50.480388
Energy at 298.15K	-50.485236
HF Energy	-50.023950
Nuclear repulsion energy	85.594660

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3434	3318	63.56
2	A'	3244	3135	29.75
3	A'	3213	3105	2.98
4	A'	3068	2965	116.77
5	A'	1618	1564	266.97
6	A'	1546	1494	99.02
7	A'	1432	1384	35.83
8	A'	1370	1324	5.16
9	A'	1369	1323	39.95
10	A'	1227	1185	146.43
11	A'	1069	1033	55.96
12	A'	945	913	94.41
13	A'	854	826	9.16
14	A'	465	449	22.32
15	A'	251	242	3.74
16	A"	955	923	15.90
17	A"	924	893	36.85
18	A"	788	762	226.93
19	A"	754	729	9.49
20	A"	396	383	3.89
21	A"	244	236	4.27

Atom	x (Å)	y (Å)
C1	0.000	1.137
C2	1.295	0.398
C3	-1.227	0.450
O4	1.372	-0.900
O5	-1.368	-0.937
H6	-0.474	-1.388
H7	0.001	2.234
H8	2.235	0.992
H9	-2.202	0.954

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4909	1.4065	2.4558	2.4847	2.5689	1.0971	2.2399	2.2096
C2	1.4909		2.5232	1.3006	2.9795	2.5142	2.2458	1.1120	3.5411
C3	1.4065	2.5232		2.9291	1.3944	1.9864	2.1659	3.5049	1.0972
O4	2.4558	1.3006	2.9291		2.7405	1.9095	3.4206	2.0799	4.0264
O5	2.4847	2.9795	1.3944	2.7405		1.0013	3.4541	4.0876	2.0670
H6	2.5689	2.5142	1.9864	1.9095	1.0013		3.6528	3.6064	2.9106
H7	1.0971	2.2458	2.1659	3.4206	3.4541	3.6528		2.5560	2.5478
H8	2.2399	1.1120	3.5049	2.0799	4.0876	3.6064	2.5560		4.4375
H9	2.2096	3.5411	1.0972	4.0264	2.0670	2.9106	2.5478	4.4375

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.077	C1	C2	H8	118.027
C1	C3	O5	125.020	C1	C3	H9	123.424
C2	C1	C3	121.085	C2	C1	H7	119.633
C3	C1	H7	119.281	C3	O5	H6	110.958
O4	C2	H8	118.896	O5	C3	H9	111.556

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: MP2/CEP-31G

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	-0.111
2	C	-0.039
3	C	-0.057
4	O	-0.393
5	O	-0.510
6	H	0.477
7	H	0.267
8	H	0.159
9	H	0.205

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: MP2/CEP-31G

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)