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	hartrees
Energy at 0K	-266.914472
Energy at 298.15K	-266.919573
Nuclear repulsion energy	164.506324

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3118	5.21
2	A'	3094	3061	8.84
3	A'	2897	2867	73.74
4	A'	2827	2798	282.33
5	A'	1646	1629	211.85
6	A'	1605	1589	204.73
7	A'	1442	1427	54.74
8	A'	1374	1359	52.65
9	A'	1357	1343	35.77
10	A'	1265	1252	138.02
11	A'	1084	1073	5.89
12	A'	992	982	27.83
13	A'	873	864	6.42
14	A'	514	508	15.90
15	A'	303	300	9.60
16	A"	1016	1005	79.89
17	A"	980	970	7.44
18	A"	902	892	24.98
19	A"	760	752	35.45
20	A"	378	374	5.61
21	A"	302	298	3.81

Atom	x (Å)	y (Å)
C1	0.000	1.109
C2	1.232	0.370
C3	-1.192	0.421
O4	1.290	-0.880
O5	-1.283	-0.898
H6	-0.322	-1.236
H7	0.004	2.199
H8	2.185	0.947
H9	-2.167	0.920

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4367	1.3761	2.3710	2.3824	2.3670	1.0903	2.1911	2.1757
C2	1.4367		2.4244	1.2518	2.8175	2.2352	2.2033	1.1135	3.4440
C3	1.3761	2.4244		2.8022	1.3221	1.8710	2.1430	3.4174	1.0962
O4	2.3710	1.2518	2.8022		2.5740	1.6513	3.3374	2.0340	3.8984
O5	2.3824	2.8175	1.3221	2.5740		1.0191	3.3543	3.9286	2.0217
H6	2.3670	2.2352	1.8710	1.6513	1.0191		3.4507	3.3241	2.8380
H7	1.0903	2.2033	2.1430	3.3374	3.3543	3.4507		2.5154	2.5201
H8	2.1911	1.1135	3.4174	2.0340	3.9286	3.3241	2.5154		4.3527
H9	2.1757	3.4440	1.0962	3.8984	2.0217	2.8380	2.5201	4.3527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.601	C1	C2	H8	117.894
C1	C3	O5	123.998	C1	C3	H9	122.894
C2	C1	C3	119.050	C2	C1	H7	120.739
C3	C1	H7	120.211	C3	O5	H6	105.375
O4	C2	H8	118.505	O5	C3	H9	113.108

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: PBEPBE/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
1	C	-0.375
2	C	0.078
3	C	0.068
4	O	-0.360
5	O	-0.418
6	H	0.391
7	H	0.204
8	H	0.182
9	H	0.229

	x	y	z	Total
	-0.666	2.400	0.000	2.491
CHELPG
AIM
ESP

	x	y	z
x	8.264	0.306	0.000
y	0.306	6.590	0.000
z	0.000	0.000	2.869

<r²>	101.995
(<r²>)^1/2	10.099

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)