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	hartrees
Energy at 0K	-265.560122
Energy at 298.15K	-265.565292
Nuclear repulsion energy	163.119816

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3890	3503	127.78
2	A'	3455	3111	18.37
3	A'	3429	3088	1.23
4	A'	3288	2961	84.66
5	A'	1825	1643	230.78
6	A'	1726	1554	527.87
7	A'	1579	1422	26.89
8	A'	1515	1364	31.38
9	A'	1481	1333	76.39
10	A'	1356	1221	211.09
11	A'	1188	1069	70.73
12	A'	1028	926	99.74
13	A'	947	852	22.88
14	A'	517	465	31.94
15	A'	263	237	5.54
16	A"	1149	1035	6.09
17	A"	1139	1025	10.07
18	A"	866	780	69.32
19	A"	821	739	277.10
20	A"	457	411	4.21
21	A"	254	229	8.17

Atom	x (Å)	y (Å)
C1	0.000	1.089
C2	1.266	0.372
C3	-1.184	0.438
O4	1.350	-0.864
O5	-1.352	-0.895
H6	-0.534	-1.402
H7	0.010	2.158
H8	2.171	0.966
H9	-2.120	0.958

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4553	1.3518	2.3746	2.4009	2.5484	1.0690	2.1744	2.1237
C2	1.4553		2.4513	1.2389	2.9079	2.5274	2.1840	1.0826	3.4360
C3	1.3518	2.4513		2.8490	1.3432	1.9518	2.0944	3.3966	1.0702
O4	2.3746	1.2389	2.8490		2.7013	1.9589	3.3063	2.0064	3.9187
O5	2.4009	2.9079	1.3432	2.7013		0.9623	3.3431	3.9839	2.0057
H6	2.5484	2.5274	1.9518	1.9589	0.9623		3.6021	3.5954	2.8435
H7	1.0690	2.1840	2.0944	3.3063	3.3431	3.6021		2.4681	2.4446
H8	2.1744	1.0826	3.3966	2.0064	3.9839	3.5954	2.4681		4.2905
H9	2.1237	3.4360	1.0702	3.9187	2.0057	2.8435	2.4446	4.2905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.415	C1	C2	H8	117.151
C1	C3	O5	125.968	C1	C3	H9	122.102
C2	C1	C3	121.635	C2	C1	H7	119.019
C3	C1	H7	119.346	C3	O5	H6	114.679
O4	C2	H8	119.434	O5	C3	H9	111.929

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: HF/SDD

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	-0.365
2	C	0.156
3	C	0.146
4	O	-0.456
5	O	-0.595
6	H	0.481
7	H	0.221
8	H	0.179
9	H	0.234

	x	y	z	Total
	-0.356	3.492	0.000	3.510
CHELPG
AIM
ESP

	x	y	z
x	7.070	0.343	0.000
y	0.343	5.673	0.000
z	0.000	0.000	2.286

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: HF/SDD

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)