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	hartrees
Energy at 0K	-51.214920
Energy at 298.15K	-51.220030
Nuclear repulsion energy	87.828251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3212	3130	8.02
2	A'	3185	3103	1.31
3	A'	3045	2967	115.01
4	A'	3023	2945	125.61
5	A'	1613	1572	226.10
6	A'	1562	1522	197.43
7	A'	1445	1408	49.88
8	A'	1378	1343	10.44
9	A'	1346	1312	119.70
10	A'	1250	1218	174.50
11	A'	1090	1062	24.21
12	A'	985	960	48.66
13	A'	867	845	7.45
14	A'	498	486	22.13
15	A'	274	267	7.57
16	A"	1025	999	51.85
17	A"	996	971	15.48
18	A"	907	884	118.41
19	A"	796	776	34.00
20	A"	403	392	6.08
21	A"	293	285	4.02

Atom	x (Å)	y (Å)
C1	0.000	1.129
C2	1.252	0.389
C3	-1.202	0.439
O4	1.293	-0.896
O5	-1.290	-0.919
H6	-0.354	-1.307
H7	0.006	2.213
H8	2.198	0.950
H9	-2.174	0.926

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4541	1.3860	2.4028	2.4205	2.4621	1.0841	2.2056	2.1835
C2	1.4541		2.4543	1.2854	2.8582	2.3359	2.2091	1.1007	3.4675
C3	1.3860	2.4543		2.8303	1.3613	1.9415	2.1462	3.4387	1.0871
O4	2.4028	1.2854	2.8303		2.5834	1.6985	3.3651	2.0561	3.9171
O5	2.4205	2.8582	1.3613	2.5834		1.0128	3.3897	3.9576	2.0463
H6	2.4621	2.3359	1.9415	1.6985	1.0128		3.5389	3.4079	2.8810
H7	1.0841	2.2091	2.1462	3.3651	3.3897	3.5389		2.5301	2.5314
H8	2.2056	1.1007	3.4387	2.0561	3.9576	3.4079	2.5301		4.3724
H9	2.1835	3.4675	1.0871	3.9171	2.0463	2.8810	2.5314	4.3724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.469	C1	C2	H8	118.724
C1	C3	O5	123.538	C1	C3	H9	123.538
C2	C1	C3	119.552	C2	C1	H7	120.293
C3	C1	H7	120.154	C3	O5	H6	108.847
O4	C2	H8	118.807	O5	C3	H9	112.924

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: B3LYP/CEP-121G

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	0.007
2	C	-0.128
3	C	-0.125
4	O	-0.276
5	O	-0.322
6	H	0.380
7	H	0.183
8	H	0.116
9	H	0.165

	x	y	z	Total
	-0.459	3.260	0.000	3.292
CHELPG
AIM
ESP

	x	y	z
x	8.287	0.315	0.000
y	0.315	6.738	0.000
z	0.000	0.000	2.983

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)