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	hartrees
Energy at 0K	-266.568483
Energy at 298.15K	-266.573553
HF Energy	-265.661266
Nuclear repulsion energy	164.791056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3572	3383	132.22
2	A'	3290	3116	1.43
3	A'	3230	3060	11.60
4	A'	3039	2878	90.19
5	A'	1806	1711	145.98
6	A'	1704	1614	346.40
7	A'	1501	1422	45.77
8	A'	1463	1385	52.51
9	A'	1444	1368	16.63
10	A'	1305	1236	149.66
11	A'	1133	1073	25.27
12	A'	994	941	75.95
13	A'	905	857	11.91
14	A'	508	481	19.29
15	A'	273	259	4.70
16	A"	1076	1020	6.33
17	A"	1023	969	1.69
18	A"	850	806	77.88
19	A"	796	754	50.92
20	A"	395	374	3.38
21	A"	255	241	4.17

Atom	x (Å)	y (Å)
C1	0.000	1.091
C2	1.249	0.348
C3	-1.179	0.433
O4	1.316	-0.872
O5	-1.324	-0.883
H6	-0.424	-1.262
H7	0.015	2.171
H8	2.179	0.940
H9	-2.129	0.957

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4533	1.3505	2.3640	2.3774	2.3908	1.0793	2.1839	2.1335
C2	1.4533		2.4294	1.2221	2.8522	2.3213	2.2008	1.1023	3.4326
C3	1.3505	2.4294		2.8161	1.3240	1.8552	2.1086	3.3958	1.0852
O4	2.3640	1.2221	2.8161		2.6404	1.7831	3.3093	2.0069	3.9012
O5	2.3774	2.8522	1.3240	2.6404		0.9766	3.3345	3.9487	2.0088
H6	2.3908	2.3213	1.8552	1.7831	0.9766		3.4602	3.4087	2.7985
H7	1.0793	2.2008	2.1086	3.3093	3.3345	3.4602		2.4889	2.4640
H8	2.1839	1.1023	3.3958	2.0069	3.9487	3.4087	2.4889		4.3080
H9	2.1335	3.4326	1.0852	3.9012	2.0088	2.7985	2.4640	4.3080

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.933	C1	C2	H8	116.756
C1	C3	O5	125.467	C1	C3	H9	121.927
C2	C1	C3	120.053	C2	C1	H7	119.954
C3	C1	H7	119.993	C3	O5	H6	106.517
O4	C2	H8	119.311	O5	C3	H9	112.607

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: CCD/6-31G(2df,p)

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	-0.413
2	C	0.282
3	C	0.254
4	O	-0.495
5	O	-0.517
6	H	0.406
7	H	0.160
8	H	0.141
9	H	0.182

<r²>	102.435
(<r²>)^1/2	10.121

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: CCD/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)