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	hartrees
Energy at 0K	-267.196053
Energy at 298.15K	-267.201216
Nuclear repulsion energy	164.891195

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	3133	2.08
2	A'	3182	3088	0.60
3	A'	3070	2980	236.30
4	A'	2985	2897	118.17
5	A'	1689	1639	236.23
6	A'	1631	1583	250.64
7	A'	1473	1429	59.51
8	A'	1401	1360	46.52
9	A'	1385	1344	61.07
10	A'	1281	1243	145.66
11	A'	1109	1076	8.77
12	A'	1009	979	40.52
13	A'	888	862	6.48
14	A'	520	505	18.19
15	A'	283	275	8.71
16	A"	1047	1016	24.57
17	A"	1026	996	16.39
18	A"	948	920	42.35
19	A"	776	753	38.14
20	A"	402	390	5.59
21	A"	293	284	3.62

Atom	x (Å)	y (Å)
C1	0.000	1.104
C2	1.235	0.365
C3	-1.190	0.424
O4	1.286	-0.879
O5	-1.282	-0.894
H6	-0.338	-1.237
H7	0.007	2.191
H8	2.183	0.941
H9	-2.157	0.932

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4390	1.3703	2.3633	2.3739	2.3651	1.0876	2.1886	2.1638
C2	1.4390		2.4255	1.2453	2.8146	2.2454	2.2005	1.1088	3.4392
C3	1.3703	2.4255		2.7975	1.3213	1.8665	2.1346	3.4117	1.0929
O4	2.3633	1.2453	2.7975		2.5680	1.6629	3.3260	2.0291	3.8904
O5	2.3739	2.8146	1.3213	2.5680		1.0043	3.3440	3.9207	2.0255
H6	2.3651	2.2454	1.8665	1.6629	1.0043		3.4457	3.3314	2.8312
H7	1.0876	2.2005	2.1346	3.3260	3.3440	3.4457		2.5090	2.5036
H8	2.1886	1.1088	3.4117	2.0291	3.9207	3.3314	2.5090		4.3395
H9	2.1638	3.4392	1.0929	3.8904	2.0255	2.8312	2.5036	4.3395

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.217	C1	C2	H8	117.827
C1	C3	O5	123.754	C1	C3	H9	122.514
C2	C1	C3	119.375	C2	C1	H7	120.500
C3	C1	H7	120.125	C3	O5	H6	105.952
O4	C2	H8	118.956	O5	C3	H9	113.732

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: B3LYP/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	1.263
2	C	0.547
3	C	0.564
4	O	-0.581
5	O	-0.399
6	H	0.182
7	H	-0.685
8	H	-0.403
9	H	-0.489

	x	y	z	Total
	-0.667	2.682	0.000	2.764
CHELPG
AIM
ESP

	x	y	z
x	9.223	0.226	0.000
y	0.226	7.464	0.000
z	0.000	0.000	4.577

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)