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	hartrees
Energy at 0K	-266.991303
Energy at 298.15K	-266.996388
HF Energy	-266.991303
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3181	3118	6.79
2	A'	3129	3067	12.42
3	A'	2933	2876	88.87
4	A'	2819	2763	299.40
5	A'	1668	1635	207.04
6	A'	1631	1599	189.26
7	A'	1462	1434	56.78
8	A'	1395	1367	34.36
9	A'	1380	1353	48.75
10	A'	1281	1256	126.05
11	A'	1099	1077	6.67
12	A'	1001	982	29.16
13	A'	880	862	5.86
14	A'	522	512	15.85
15	A'	289	284	9.68
16	A"	1019	999	64.24
17	A"	995	976	12.96
18	A"	905	887	32.36
19	A"	764	749	28.60
20	A"	378	371	5.57
21	A"	301	295	3.54

Atom	x (Å)	y (Å)
C1	0.000	1.110
C2	1.233	0.370
C3	-1.193	0.423
O4	1.290	-0.884
O5	-1.283	-0.899
H6	-0.314	-1.224
H7	0.006	2.198
H8	2.181	0.947
H9	-2.165	0.923

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4380	1.3769	2.3745	2.3840	2.3547	1.0875	2.1872	2.1735
C2	1.4380		2.4266	1.2549	2.8180	2.2212	2.2014	1.1101	3.4430
C3	1.3769	2.4266		2.8056	1.3249	1.8660	2.1418	3.4148	1.0933
O4	2.3745	1.2549	2.8056		2.5730	1.6400	3.3381	2.0362	3.8989
O5	2.3840	2.8180	1.3249	2.5730		1.0215	3.3542	3.9256	2.0242
H6	2.3547	2.2212	1.8660	1.6400	1.0215		3.4361	3.3076	2.8341
H7	1.0875	2.2014	2.1418	3.3381	3.3542	3.4361		2.5093	2.5178
H8	2.1872	1.1101	3.4148	2.0362	3.9256	3.3076	2.5093		4.3467
H9	2.1735	3.4430	1.0933	3.8989	2.0242	2.8341	2.5178	4.3467

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.804	C1	C2	H8	116.070
C1	C3	O5	124.387	C1	C3	H9	122.841
C2	C1	C3	119.549	C2	C1	H7	120.247
C3	C1	H7	120.204	C3	O5	H6	105.694
O4	C2	H8	120.127	O5	C3	H9	112.771

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: B97D3/6-31G*

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	-0.242
2	C	0.208
3	C	0.145
4	O	-0.477
5	O	-0.525
6	H	0.440
7	H	0.151
8	H	0.129
9	H	0.171

	x	y	z	Total
	-0.679	2.455	0.000	2.548
CHELPG
AIM
ESP

	x	y	z
x	7.993	0.274	0.000
y	0.274	6.291	0.000
z	0.000	0.000	2.398

<r²>	101.652
(<r²>)^1/2	10.082

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)