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	hartrees
Energy at 0K	-265.759106
Energy at 298.15K	-265.764286
Nuclear repulsion energy	167.546812

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3130	0.06
2	A'	3069	3011	19.27
3	A'	2983	2927	54.48
4	A'	1992	1954	405.51
5	A'	1693	1662	409.76
6	A'	1670	1639	106.25
7	A'	1493	1465	43.95
8	A'	1356	1331	50.25
9	A'	1311	1287	38.75
10	A'	1107	1086	54.75
11	A'	1085	1065	0.30
12	A'	1056	1036	2.47
13	A'	855	839	22.02
14	A'	551	541	14.44
15	A'	305	299	46.49
16	A"	1164	1142	97.38
17	A"	994	975	0.05
18	A"	933	915	3.17
19	A"	762	747	28.04
20	A"	378	371	7.65
21	A"	347	340	4.93

Atom	x (Å)	y (Å)
C1	0.000	1.121
C2	1.194	0.376
C3	-1.180	0.401
O4	1.205	-0.888
O5	-1.201	-0.891
H6	-0.127	-1.156
H7	0.003	2.212
H8	2.174	0.898
H9	-2.168	0.890

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4075	1.3820	2.3421	2.3426	2.2800	1.0911	2.1857	2.1807
C2	1.4075		2.3742	1.2637	2.7092	2.0224	2.1886	1.1103	3.4018
C3	1.3820	2.3742		2.7105	1.2921	1.8797	2.1628	3.3906	1.1029
O4	2.3421	1.2637	2.7105		2.4053	1.3579	3.3244	2.0318	3.8130
O5	2.3426	2.7092	1.2921	2.4053		1.1063	3.3279	3.8195	2.0268
H6	2.2800	2.0224	1.8797	1.3579	1.1063		3.3700	3.0839	2.8904
H7	1.0911	2.1886	2.1628	3.3244	3.3279	3.3700		2.5380	2.5421
H8	2.1857	1.1103	3.3906	2.0318	3.8195	3.0839	2.5380		4.3427
H9	2.1807	3.4018	1.1029	3.8130	2.0268	2.8904	2.5421	4.3427

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.428	C1	C2	H8	120.011
C1	C3	O5	122.304	C1	C3	H9	122.308
C2	C1	C3	116.666	C2	C1	H7	121.799
C3	C1	H7	121.535	C3	O5	H6	102.932
O4	C2	H8	117.561	O5	C3	H9	115.389

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: LSDA/6-31G*

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	-0.234
2	C	0.126
3	C	0.095
4	O	-0.471
5	O	-0.485
6	H	0.449
7	H	0.172
8	H	0.164
9	H	0.184

	x	y	z	Total
	-0.324	2.538	0.000	2.558
CHELPG
AIM
ESP

	x	y	z
x	7.861	0.122	0.000
y	0.122	6.183	0.000
z	0.000	0.000	2.403

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: LSDA/6-31G*

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)