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	hartrees
Energy at 0K	-265.677097
Energy at 298.15K	-265.682267
Nuclear repulsion energy	164.896062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3908	3559	161.96
2	A'	3384	3082	7.03
3	A'	3357	3057	7.90
4	A'	3164	2881	100.02
5	A'	1897	1728	287.51
6	A'	1758	1601	489.44
7	A'	1581	1440	49.11
8	A'	1514	1379	36.30
9	A'	1493	1360	80.44
10	A'	1362	1241	202.79
11	A'	1196	1089	29.45
12	A'	1028	936	83.43
13	A'	951	866	19.43
14	A'	526	479	25.54
15	A'	262	239	6.11
16	A"	1160	1056	7.87
17	A"	1119	1019	0.03
18	A"	851	775	16.81
19	A"	820	746	144.97
20	A"	424	386	4.41
21	A"	248	226	6.67

Atom	x (Å)	y (Å)
C1	0.000	1.077
C2	1.258	0.345
C3	-1.180	0.428
O4	1.341	-0.859
O5	-1.346	-0.875
H6	-0.491	-1.302
H7	0.011	2.154
H8	2.175	0.949
H9	-2.116	0.969

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4552	1.3467	2.3547	2.3706	2.4290	1.0777	2.1788	2.1189
C2	1.4552		2.4398	1.2074	2.8759	2.4027	2.1975	1.0977	3.4315
C3	1.3467	2.4398		2.8305	1.3132	1.8627	2.0971	3.3955	1.0812
O4	2.3547	1.2074	2.8305		2.6869	1.8841	3.2940	1.9913	3.9107
O5	2.3706	2.8759	1.3132	2.6869		0.9565	3.3189	3.9653	1.9982
H6	2.4290	2.4027	1.8627	1.8841	0.9565		3.4927	3.4890	2.7933
H7	1.0777	2.1975	2.0971	3.2940	3.3189	3.4927		2.4776	2.4345
H8	2.1788	1.0977	3.3955	1.9913	3.9653	3.4890	2.4776		4.2913
H9	2.1189	3.4315	1.0812	3.9107	1.9982	2.7933	2.4345	4.2913

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.084	C1	C2	H8	116.481
C1	C3	O5	126.049	C1	C3	H9	121.168
C2	C1	C3	121.044	C2	C1	H7	119.609
C3	C1	H7	119.347	C3	O5	H6	109.299
O4	C2	H8	119.435	O5	C3	H9	112.783

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: HF/aug-cc-pVDZ

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	0.600
2	C	0.620
3	C	0.771
4	O	-0.731
5	O	-0.626
6	H	0.182
7	H	-0.434
8	H	-0.149
9	H	-0.234

	x	y	z	Total
	-0.627	2.773	0.000	2.843
CHELPG
AIM
ESP

	x	y	z
x	8.270	0.304	0.000
y	0.304	6.690	0.000
z	0.000	0.000	4.400

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)