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	hartrees
Energy at 0K	-265.652791
Energy at 298.15K	-265.657969
Nuclear repulsion energy	165.024667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3944	3566	163.51
2	A'	3395	3069	9.63
3	A'	3373	3050	6.57
4	A'	3189	2883	100.65
5	A'	1920	1736	300.51
6	A'	1760	1592	523.68
7	A'	1599	1446	46.23
8	A'	1532	1385	33.06
9	A'	1487	1345	86.32
10	A'	1375	1244	223.29
11	A'	1211	1095	31.78
12	A'	1033	934	85.29
13	A'	957	865	21.86
14	A'	529	478	26.76
15	A'	268	242	5.82
16	A"	1166	1054	9.46
17	A"	1129	1021	1.14
18	A"	855	773	0.68
19	A"	828	748	208.04
20	A"	429	388	4.33
21	A"	251	227	7.39

Atom	x (Å)	y (Å)
C1	0.000	1.074
C2	1.258	0.348
C3	-1.179	0.427
O4	1.342	-0.857
O5	-1.348	-0.873
H6	-0.500	-1.315
H7	0.010	2.147
H8	2.169	0.949
H9	-2.110	0.964

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4531	1.3447	2.3520	2.3683	2.4409	1.0730	2.1730	2.1132
C2	1.4531		2.4384	1.2082	2.8778	2.4197	2.1902	1.0912	3.4246
C3	1.3447	2.4384		2.8288	1.3113	1.8697	2.0908	3.3884	1.0753
O4	2.3520	1.2082	2.8288		2.6891	1.8971	3.2867	1.9867	3.9031
O5	2.3683	2.8778	1.3113	2.6891		0.9561	3.3114	3.9607	1.9894
H6	2.4409	2.4197	1.8697	1.8971	0.9561		3.4994	3.4995	2.7908
H7	1.0730	2.1902	2.0908	3.2867	3.3114	3.4994		2.4700	2.4278
H8	2.1730	1.0912	3.3884	1.9867	3.9607	3.4995	2.4700		4.2797
H9	2.1132	3.4246	1.0753	3.9031	1.9894	2.7908	2.4278	4.2797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.948	C1	C2	H8	116.600
C1	C3	O5	126.168	C1	C3	H9	121.267
C2	C1	C3	121.229	C2	C1	H7	119.478
C3	C1	H7	119.293	C3	O5	H6	110.118
O4	C2	H8	119.452	O5	C3	H9	112.565

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: HF/6-31+G**

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	-0.342
2	C	0.345
3	C	0.234
4	O	-0.596
5	O	-0.572
6	H	0.446
7	H	0.182
8	H	0.131
9	H	0.172

	x	y	z	Total
	-0.640	2.900	0.000	2.970
CHELPG
AIM
ESP

	x	y	z
x	7.779	0.372	0.000
y	0.372	6.288	0.000
z	0.000	0.000	3.815

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: HF/6-31+G**

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)