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	hartrees
Energy at 0K	-265.663148
Energy at 298.15K	-265.668327
Nuclear repulsion energy	165.482806

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3925	3554	155.50
2	A'	3377	3058	7.31
3	A'	3339	3023	14.47
4	A'	3137	2840	115.75
5	A'	1933	1750	242.36
6	A'	1769	1602	471.58
7	A'	1589	1439	47.41
8	A'	1536	1391	33.80
9	A'	1505	1363	75.73
10	A'	1374	1244	196.58
11	A'	1203	1090	31.01
12	A'	1023	927	83.06
13	A'	960	869	20.37
14	A'	531	481	24.63
15	A'	269	243	6.14
16	A"	1174	1063	8.96
17	A"	1129	1022	2.13
18	A"	863	781	4.80
19	A"	825	747	158.02
20	A"	421	382	3.92
21	A"	251	228	6.72

Atom	x (Å)	y (Å)
C1	0.000	1.073
C2	1.254	0.338
C3	-1.174	0.430
O4	1.338	-0.859
O5	-1.346	-0.868
H6	-0.493	-1.294
H7	0.016	2.145
H8	2.166	0.943
H9	-2.106	0.969

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4537	1.3391	2.3506	2.3621	2.4184	1.0721	2.1700	2.1086
C2	1.4537		2.4300	1.2000	2.8662	2.3908	2.1909	1.0944	3.4188
C3	1.3391	2.4300		2.8238	1.3086	1.8538	2.0878	3.3795	1.0766
O4	2.3506	1.2000	2.8238		2.6846	1.8822	3.2826	1.9830	3.8995
O5	2.3621	2.8662	1.3086	2.6846		0.9542	3.3063	3.9515	1.9876
H6	2.4184	2.3908	1.8538	1.8822	0.9542		3.4769	3.4749	2.7795
H7	1.0721	2.1909	2.0878	3.2826	3.3063	3.4769		2.4637	2.4258
H8	2.1700	1.0944	3.3795	1.9830	3.9515	3.4749	2.4637		4.2721
H9	2.1086	3.4188	1.0766	3.8995	1.9876	2.7795	2.4258	4.2721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.417	C1	C2	H8	116.054
C1	C3	O5	126.281	C1	C3	H9	121.204
C2	C1	C3	120.885	C2	C1	H7	119.555
C3	C1	H7	119.560	C3	O5	H6	109.013
O4	C2	H8	119.529	O5	C3	H9	112.514

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: HF/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	0.275
3	C	0.250
4	O	-0.467
5	O	-0.498
6	H	0.389
7	H	0.156
8	H	0.131
9	H	0.178

	x	y	z	Total
	-0.607	2.612	0.000	2.681
CHELPG
AIM
ESP

	x	y	z
x	7.373	0.357	0.000
y	0.357	5.818	0.000
z	0.000	0.000	2.911

<r²>	102.582
(<r²>)^1/2	10.128

All results from a given calculation for C3H4O2 (propenalol)

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

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)