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	hartrees
Energy at 0K	-267.219290
Energy at 298.15K	-267.224413
Nuclear repulsion energy	164.731913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3275	3164	122.64
2	A'	3214	3106	8.61
3	A'	3169	3062	42.99
4	A'	2964	2864	128.85
5	A'	1713	1656	203.98
6	A'	1638	1583	294.51
7	A'	1481	1431	51.59
8	A'	1415	1367	87.99
9	A'	1410	1362	30.40
10	A'	1296	1253	168.48
11	A'	1120	1082	13.37
12	A'	996	962	48.23
13	A'	899	868	7.84
14	A'	516	499	19.26
15	A'	291	281	7.16
16	A"	1038	1003	15.97
17	A"	1001	967	16.11
18	A"	900	869	97.04
19	A"	786	759	41.77
20	A"	391	378	4.67
21	A"	288	278	4.59

Atom	x (Å)	y (Å)
C1	0.000	1.096
C2	1.240	0.363
C3	-1.186	0.424
O4	1.310	-0.870
O5	-1.307	-0.890
H6	-0.391	-1.270
H7	0.007	2.178
H8	2.176	0.950
H9	-2.146	0.933

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4405	1.3628	2.3629	2.3776	2.3978	1.0823	2.1809	2.1520
C2	1.4405		2.4264	1.2351	2.8383	2.3077	2.1947	1.1049	3.4335
C3	1.3628	2.4264		2.8116	1.3199	1.8709	2.1211	3.4026	1.0868
O4	2.3629	1.2351	2.8116		2.6171	1.7477	3.3156	2.0156	3.8984
O5	2.3776	2.8383	1.3199	2.6171		0.9911	3.3379	3.9390	2.0073
H6	2.3978	2.3077	1.8709	1.7477	0.9911		3.4709	3.3937	2.8163
H7	1.0823	2.1947	2.1211	3.3156	3.3379	3.4709		2.4928	2.4868
H8	2.1809	1.1049	3.4026	2.0156	3.9390	3.3937	2.4928		4.3219
H9	2.1520	3.4335	1.0868	3.8984	2.0073	2.8163	2.4868	4.3219

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.859	C1	C2	H8	117.306
C1	C3	O5	124.802	C1	C3	H9	122.525
C2	C1	C3	119.864	C2	C1	H7	120.233
C3	C1	H7	119.902	C3	O5	H6	107.246
O4	C2	H8	118.836	O5	C3	H9	112.673

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: B3LYP/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	-0.392
2	C	0.114
3	C	0.100
4	O	-0.386
5	O	-0.470
6	H	0.415
7	H	0.207
8	H	0.181
9	H	0.232

	x	y	z	Total
	-0.656	2.495	0.000	2.580
CHELPG
AIM
ESP

	x	y	z
x	7.964	0.343	0.000
y	0.343	6.362	0.000
z	0.000	0.000	2.811

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)