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	hartrees
Energy at 0K	-265.677445
Energy at 298.15K	-265.682841
Nuclear repulsion energy	165.054560

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3267	3152	0.87
2	A'	3188	3077	13.25
3	A'	3052	2945	70.70
4	A'	2384	2300	241.26
5	A'	1676	1617	280.14
6	A'	1631	1574	93.07
7	A'	1487	1435	69.04
8	A'	1399	1350	15.47
9	A'	1308	1262	80.01
10	A'	1275	1230	110.52
11	A'	1126	1087	9.62
12	A'	1027	991	29.03
13	A'	911	879	2.97
14	A'	550	531	16.25
15	A'	346	334	7.95
16	A"	1135	1095	158.80
17	A"	1057	1020	0.13
18	A"	1029	993	20.96
19	A"	818	789	36.18
20	A"	441	426	14.72
21	A"	351	338	1.84

Atom	x (Å)	y (Å)
C1	0.000	1.128
C2	1.214	0.380
C3	-1.182	0.428
O4	1.242	-0.898
O5	-1.240	-0.907
H6	-0.225	-1.240
H7	0.012	2.207
H8	2.161	0.933
H9	-2.149	0.921

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4257	1.3737	2.3759	2.3835	2.3786	1.0787	2.1694	2.1589
C2	1.4257		2.3960	1.2779	2.7713	2.1664	2.1865	1.0962	3.4059
C3	1.3737	2.3960		2.7624	1.3363	1.9229	2.1423	3.3803	1.0856
O4	2.3759	1.2779	2.7624		2.4823	1.5058	3.3390	2.0477	3.8477
O5	2.3835	2.7713	1.3363	2.4823		1.0689	3.3563	3.8667	2.0416
H6	2.3786	2.1664	1.9229	1.5058	1.0689		3.4547	3.2262	2.8936
H7	1.0787	2.1865	2.1423	3.3390	3.3563	3.4547		2.4981	2.5144
H8	2.1694	1.0962	3.3803	2.0477	3.8667	3.2262	2.4981		4.3095
H9	2.1589	3.4059	1.0856	3.8477	2.0416	2.8936	2.5144	4.3095

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.903	C1	C2	H8	118.096
C1	C3	O5	123.158	C1	C3	H9	122.333
C2	C1	C3	117.712	C2	C1	H7	121.013
C3	C1	H7	121.276	C3	O5	H6	105.620
O4	C2	H8	119.001	O5	C3	H9	114.509

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: B3LYP/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	-0.383
2	C	0.227
3	C	0.187
4	O	-0.498
5	O	-0.548
6	H	0.385
7	H	0.198
8	H	0.200
9	H	0.232

	x	y	z	Total
	-0.289	2.597	0.000	2.613
CHELPG
AIM
ESP

	x	y	z
x	7.150	0.231	0.000
y	0.231	5.742	0.000
z	0.000	0.000	1.650

<r²>	100.084
(<r²>)^1/2	10.004

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)