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	hartrees
Energy at 0K	-265.552399
Energy at 298.15K	-265.557748
HF Energy	-265.552399
Nuclear repulsion energy	165.434921

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3302	3128	0.45
2	A'	3152	2985	4.53
3	A'	3062	2900	49.54
4	A'	2541	2407	248.38
5	A'	1687	1598	142.91
6	A'	1678	1590	301.75
7	A'	1497	1418	67.84
8	A'	1414	1339	19.08
9	A'	1327	1257	97.47
10	A'	1293	1225	138.23
11	A'	1142	1081	15.73
12	A'	1033	978	44.24
13	A'	915	866	3.68
14	A'	544	516	19.94
15	A'	334	317	5.26
16	A"	1102	1043	147.17
17	A"	1069	1013	3.45
18	A"	1046	991	69.36
19	A"	837	793	40.36
20	A"	428	406	16.11
21	A"	330	313	2.85

Atom	x (Å)	y (Å)
C1	0.000	1.129
C2	1.215	0.373
C3	-1.176	0.431
O4	1.234	-0.896
O5	-1.238	-0.903
H6	-0.243	-1.252
H7	0.015	2.206
H8	2.164	0.918
H9	-2.144	0.921

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4314	1.3681	2.3716	2.3789	2.3936	1.0774	2.1740	2.1540
C2	1.4314		2.3924	1.2687	2.7645	2.1831	2.1915	1.0942	3.4037
C3	1.3681	2.3924		2.7519	1.3348	1.9247	2.1384	3.3756	1.0848
O4	2.3716	1.2687	2.7519		2.4721	1.5196	3.3333	2.0382	3.8362
O5	2.3789	2.7645	1.3348	2.4721		1.0545	3.3519	3.8580	2.0369
H6	2.3936	2.1831	1.9247	1.5196	1.0545		3.4682	3.2406	2.8878
H7	1.0774	2.1915	2.1384	3.3333	3.3519	3.4682		2.5052	2.5125
H8	2.1740	1.0942	3.3756	2.0382	3.8580	3.2406	2.5052		4.3077
H9	2.1540	3.4037	1.0848	3.8362	2.0369	2.8878	2.5125	4.3077

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.769	C1	C2	H8	118.197
C1	C3	O5	123.312	C1	C3	H9	122.420
C2	C1	C3	117.411	C2	C1	H7	121.095
C3	C1	H7	121.494	C3	O5	H6	106.739
O4	C2	H8	119.034	O5	C3	H9	114.268

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: M06-2X/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	-0.430
2	C	0.238
3	C	0.192
4	O	-0.518
5	O	-0.590
6	H	0.415
7	H	0.223
8	H	0.218
9	H	0.251

	x	y	z	Total
	-0.136	2.775	0.000	2.778
CHELPG
AIM
ESP

	x	y	z
x	6.968	0.257	0.000
y	0.257	5.629	0.000
z	0.000	0.000	1.618

<r²>	99.835
(<r²>)^1/2	9.992

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: M06-2X/3-21G*

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)