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	hartrees
Energy at 0K	-265.380763
Energy at 298.15K	-265.385869
Nuclear repulsion energy	164.779978

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3171	0.43
2	A'	3049	3021	5.11
3	A'	3045	3017	68.44
4	A'	1861	1844	115.89
5	A'	1606	1592	425.70
6	A'	1545	1531	64.19
7	A'	1453	1440	54.72
8	A'	1310	1298	78.05
9	A'	1300	1288	39.64
10	A'	1096	1086	0.00
11	A'	1028	1018	0.81
12	A'	921	913	0.80
13	A'	578	573	0.69
14	A'	558	553	19.05
15	A'	277	274	100.28
16	A"	1225	1214	142.71
17	A"	1003	994	0.00
18	A"	979	970	4.29
19	A"	788	781	38.35
20	A"	423	419	18.75
21	A"	372	368	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.144
C2	-1.198	0.406
C3	1.198	0.406
O4	-1.214	-0.913
O5	1.214	-0.913
H6	-0.000	-1.198
H7	0.000	2.231
H8	-2.172	0.916
H9	2.172	0.916

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4069	1.4071	2.3887	2.3886	2.3421	1.0873	2.1841	2.1841
C2	1.4069		2.3957	1.3191	2.7492	2.0018	2.1833	1.0999	3.4084
C3	1.4071	2.3957		2.7493	1.3188	2.0021	2.1833	3.4085	1.0999
O4	2.3887	1.3191	2.7493		2.4288	1.2472	3.3706	2.0648	3.8491
O5	2.3886	2.7492	1.3188	2.4288		1.2478	3.3705	3.8490	2.0648
H6	2.3421	2.0018	2.0021	1.2472	1.2478		3.4294	3.0311	3.0316
H7	1.0873	2.1833	2.1833	3.3706	3.3705	3.4294		2.5394	2.5391
H8	2.1841	1.0999	3.4085	2.0648	3.8490	3.0311	2.5394		4.3444
H9	2.1841	3.4084	1.0999	3.8491	2.0648	3.0316	2.5391	4.3444

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.358	C1	C2	H8	120.724
C1	C3	O5	122.356	C1	C3	H9	120.710
C2	C1	C3	116.723	C2	C1	H7	121.645
C3	C1	H7	121.632	C3	O5	H6	102.501
O4	C2	H8	116.918	O5	C3	H9	116.934

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: PBEPBE/3-21G

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	-0.371
2	C	0.151
3	C	0.151
4	O	-0.481
5	O	-0.481
6	H	0.366
7	H	0.210
8	H	0.227
9	H	0.227

	x	y	z
x	7.369	0.001	0.000
y	0.001	5.892	0.000
z	0.000	0.000	1.708

<r²>	99.617
(<r²>)^1/2	9.981

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)