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	hartrees
Energy at 0K	-265.608799
Energy at 298.15K	-265.614068
Nuclear repulsion energy	163.967458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3160	1.88
2	A'	3079	3058	23.98
3	A'	2985	2965	65.46
4	A'	1948	1935	182.79
5	A'	1616	1605	332.44
6	A'	1543	1533	61.15
7	A'	1445	1436	64.76
8	A'	1330	1322	34.19
9	A'	1271	1263	81.53
10	A'	1094	1086	7.81
11	A'	1013	1007	3.96
12	A'	998	991	25.34
13	A'	844	838	15.36
14	A'	549	546	12.54
15	A'	330	328	22.00
16	A"	1173	1166	138.40
17	A"	1003	997	0.17
18	A"	972	966	6.11
19	A"	788	783	31.96
20	A"	428	425	14.62
21	A"	360	357	0.70

Atom	x (Å)	y (Å)
C1	0.000	1.142
C2	1.213	0.395
C3	-1.195	0.423
O4	1.236	-0.910
O5	-1.234	-0.918
H6	-0.136	-1.218
H7	0.007	2.228
H8	2.175	0.933
H9	-2.171	0.920

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4246	1.3945	2.3959	2.4007	2.3642	1.0861	2.1848	2.1820
C2	1.4246		2.4081	1.3055	2.7762	2.1028	2.1944	1.1023	3.4241
C3	1.3945	2.4081		2.7728	1.3415	1.9534	2.1683	3.4082	1.0948
O4	2.3959	1.3055	2.7728		2.4695	1.4062	3.3706	2.0689	3.8673
O5	2.4007	2.7762	1.3415	2.4695		1.1377	3.3814	3.8784	2.0629
H6	2.3642	2.1028	1.9534	1.4062	1.1377		3.4493	3.1574	2.9516
H7	1.0861	2.1944	2.1683	3.3706	3.3814	3.4493		2.5251	2.5402
H8	2.1848	1.1023	3.4082	2.0689	3.8784	3.1574	2.5251		4.3455
H9	2.1820	3.4241	1.0948	3.8673	2.0629	2.9516	2.5402	4.3455

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.647	C1	C2	H8	119.128
C1	C3	O5	122.665	C1	C3	H9	121.995
C2	C1	C3	117.344	C2	C1	H7	121.270
C3	C1	H7	121.386	C3	O5	H6	103.679
O4	C2	H8	118.225	O5	C3	H9	115.340

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: BLYP/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	-0.324
2	C	0.185
3	C	0.160
4	O	-0.458
5	O	-0.486
6	H	0.353
7	H	0.176
8	H	0.187
9	H	0.208

	x	y	z	Total
	-0.225	2.453	0.000	2.464
CHELPG
AIM
ESP

	x	y	z
x	7.416	0.146	0.000
y	0.146	5.932	0.000
z	0.000	0.000	1.688

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: BLYP/3-21G*

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)