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	hartrees
Energy at 0K	-265.526458
Energy at 298.15K	-265.531803
HF Energy	-265.526458
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3214	3160	1.88
2	A'	3105	3053	25.54
3	A'	3016	2964	66.19
4	A'	1960	1927	190.36
5	A'	1642	1614	368.54
6	A'	1562	1535	68.52
7	A'	1458	1433	64.57
8	A'	1341	1318	38.26
9	A'	1285	1264	81.95
10	A'	1103	1084	6.06
11	A'	1023	1005	2.27
12	A'	1002	985	26.41
13	A'	852	837	18.06
14	A'	555	545	13.75
15	A'	367	361	22.32
16	A"	1197	1177	150.54
17	A"	1014	997	0.20
18	A"	984	968	6.44
19	A"	793	779	36.64
20	A"	428	421	17.41
21	A"	362	356	0.85

Atom	x (Å)	y (Å)
C1	0.000	1.139
C2	1.207	0.393
C3	-1.191	0.420
O4	1.227	-0.908
O5	-1.224	-0.914
H6	-0.129	-1.210
H7	0.006	2.222
H8	2.168	0.928
H9	-2.164	0.916

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4194	1.3912	2.3864	2.3901	2.3527	1.0831	2.1781	2.1758
C2	1.4194		2.3988	1.3006	2.7606	2.0870	2.1885	1.0991	3.4121
C3	1.3912	2.3988		2.7590	1.3344	1.9459	2.1634	3.3970	1.0920
O4	2.3864	1.3006	2.7590		2.4516	1.3896	3.3595	2.0621	3.8506
O5	2.3901	2.7606	1.3344	2.4516		1.1348	3.3686	3.8596	2.0567
H6	2.3527	2.0870	1.9459	1.3896	1.1348		3.4349	3.1376	2.9431
H7	1.0831	2.1885	2.1634	3.3595	3.3686	3.4349		2.5196	2.5333
H8	2.1781	1.0991	3.3970	2.0621	3.8596	3.1376	2.5196		4.3321
H9	2.1758	3.4121	1.0920	3.8506	2.0567	2.9431	2.5333	4.3321

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.650	C1	C2	H8	115.282
C1	C3	O5	123.416	C1	C3	H9	122.613
C2	C1	C3	116.792	C2	C1	H7	121.392
C3	C1	H7	121.816	C3	O5	H6	108.761
O4	C2	H8	122.068	O5	C3	H9	113.971

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: B97D3/3-21G

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	-0.378
2	C	0.193
3	C	0.167
4	O	-0.494
5	O	-0.521
6	H	0.378
7	H	0.208
8	H	0.214
9	H	0.234

	x	y	z	Total
	-0.222	2.621	0.000	2.630
CHELPG
AIM
ESP

	x	y	z
x	7.327	0.137	0.000
y	0.137	5.861	0.000
z	0.000	0.000	1.694

<r²>	99.912
(<r²>)^1/2	9.996

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: B97D3/3-21G

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)