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	hartrees
Energy at 0K	-267.088868
Energy at 298.15K	-267.094054
Nuclear repulsion energy	166.190501

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3275	3117	1.35
2	A'	3209	3053	3.09
3	A'	3039	2892	37.18
4	A'	3008	2862	353.58
5	A'	1748	1663	190.33
6	A'	1678	1597	312.50
7	A'	1507	1434	51.45
8	A'	1432	1363	44.13
9	A'	1414	1346	61.45
10	A'	1315	1252	139.04
11	A'	1131	1076	5.68
12	A'	1037	987	34.17
13	A'	901	857	8.02
14	A'	532	506	18.58
15	A'	283	269	9.03
16	A"	1065	1014	54.61
17	A"	1041	991	19.79
18	A"	968	921	44.82
19	A"	790	752	32.22
20	A"	394	375	7.60
21	A"	306	292	4.68

Atom	x (Å)	y (Å)
C1	0.000	1.107
C2	1.222	0.361
C3	-1.180	0.419
O4	1.262	-0.880
O5	-1.259	-0.888
H6	-0.304	-1.210
H7	0.007	2.188
H8	2.170	0.923
H9	-2.146	0.919

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4315	1.3658	2.3538	2.3597	2.3367	1.0808	2.1776	2.1547
C2	1.4315		2.4022	1.2412	2.7776	2.1896	2.1941	1.1026	3.4138
C3	1.3658	2.4022		2.7659	1.3100	1.8493	2.1300	3.3875	1.0879
O4	2.3538	1.2412	2.7659		2.5214	1.6007	3.3146	2.0186	3.8537
O5	2.3597	2.7776	1.3100	2.5214		1.0077	3.3267	3.8783	2.0130
H6	2.3367	2.1896	1.8493	1.6007	1.0077		3.4119	3.2666	2.8148
H7	1.0808	2.1941	2.1300	3.3146	3.3267	3.4119		2.5057	2.4995
H8	2.1776	1.1026	3.3875	2.0186	3.8783	3.2666	2.5057		4.3162
H9	2.1547	3.4138	1.0879	3.8537	2.0130	2.8148	2.4995	4.3162

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.294	C1	C2	H8	117.903
C1	C3	O5	123.721	C1	C3	H9	122.429
C2	C1	C3	118.330	C2	C1	H7	121.067
C3	C1	H7	120.603	C3	O5	H6	105.115
O4	C2	H8	118.804	O5	C3	H9	113.850

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: mPW1PW91/6-31G**

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	-0.282
2	C	0.272
3	C	0.210
4	O	-0.518
5	O	-0.491
6	H	0.388
7	H	0.141
8	H	0.121
9	H	0.159

	x	y	z	Total
	-0.577	2.564	0.000	2.628
CHELPG
AIM
ESP

	x	y	z
x	7.696	0.264	0.000
y	0.264	6.074	0.000
z	0.000	0.000	2.415

<r²>	99.601
(<r²>)^1/2	9.980

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)