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	hartrees
Energy at 0K	-267.259874
Energy at 298.15K	-267.265043
Nuclear repulsion energy	165.590754

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	3111	2.52
2	A'	3170	3064	4.97
3	A'	3094	2991	237.82
4	A'	2965	2866	118.42
5	A'	1700	1644	201.37
6	A'	1634	1580	269.40
7	A'	1482	1433	51.42
8	A'	1409	1362	15.27
9	A'	1397	1350	96.19
10	A'	1291	1248	153.57
11	A'	1119	1082	10.73
12	A'	1005	972	44.45
13	A'	899	869	6.59
14	A'	525	507	17.84
15	A'	285	276	8.72
16	A"	1046	1011	13.75
17	A"	1018	984	17.75
18	A"	945	914	58.58
19	A"	789	763	33.95
20	A"	398	384	5.58
21	A"	291	281	3.99

Atom	x (Å)	y (Å)
C1	0.000	1.097
C2	1.230	0.361
C3	-1.183	0.425
O4	1.286	-0.875
O5	-1.283	-0.888
H6	-0.345	-1.236
H7	0.010	2.176
H8	2.168	0.938
H9	-2.141	0.933

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4338	1.3611	2.3550	2.3641	2.3584	1.0787	2.1740	2.1474
C2	1.4338		2.4139	1.2371	2.8062	2.2422	2.1872	1.1014	3.4193
C3	1.3611	2.4139		2.7906	1.3164	1.8598	2.1194	3.3903	1.0846
O4	2.3550	1.2371	2.7906		2.5695	1.6705	3.3074	2.0158	3.8752
O5	2.3641	2.8062	1.3164	2.5695		1.0006	3.3260	3.9043	2.0132
H6	2.3584	2.2422	1.8598	1.6705	1.0006		3.4302	3.3222	2.8160
H7	1.0787	2.1872	2.1194	3.3074	3.3260	3.4302		2.4880	2.4846
H8	2.1740	1.1014	3.3903	2.0158	3.9043	3.3222	2.4880		4.3092
H9	2.1474	3.4193	1.0846	3.8752	2.0132	2.8160	2.4846	4.3092

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.539	C1	C2	H8	117.481
C1	C3	O5	123.985	C1	C3	H9	122.411
C2	C1	C3	119.444	C2	C1	H7	120.384
C3	C1	H7	120.173	C3	O5	H6	105.968
O4	C2	H8	118.980	O5	C3	H9	113.604

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: B3LYP/cc-pVTZ

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	-0.238
2	C	0.128
3	C	0.090
4	O	-0.338
5	O	-0.249
6	H	0.245
7	H	0.130
8	H	0.091
9	H	0.141

	x	y	z	Total
	-0.671	2.513	0.000	2.601
CHELPG
AIM
ESP

	x	y	z
x	8.482	0.281	0.000
y	0.281	6.739	0.000
z	0.000	0.000	3.545

<r²>	101.089
(<r²>)^1/2	10.054

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)