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	hartrees
Energy at 0K	-263.561627
Energy at 298.15K	-263.567031
Nuclear repulsion energy	165.138208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3527	3122	11.84
2	A'	3363	2976	0.06
3	A'	3362	2975	1.50
4	A'	2213	1958	379.14
5	A'	2056	1820	68.36
6	A'	1746	1545	23.77
7	A'	1549	1371	87.49
8	A'	1398	1237	36.35
9	A'	1375	1216	5.36
10	A'	1160	1027	1.11
11	A'	1119	990	0.13
12	A'	1082	958	24.42
13	A'	961	851	0.04
14	A'	683	604	0.24
15	A'	614	543	8.37
16	A"	1407	1245	92.82
17	A"	1030	911	0.00
18	A"	966	855	5.92
19	A"	790	700	13.55
20	A"	434	384	12.48
21	A"	387	342	0.00

Atom	x (Å)	y (Å)
C1	-0.000	-1.157
C2	1.200	-0.403
C3	-1.200	-0.403
O4	1.186	0.920
O5	-1.186	0.920
H6	0.000	1.121
H7	-0.000	-2.247
H8	2.191	-0.907
H9	-2.191	-0.906

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4169	1.4169	2.3915	2.3915	2.2776	1.0901	2.2052	2.2053
C2	1.4169		2.3993	1.3226	2.7281	1.9393	2.2000	1.1120	3.4279
C3	1.4169	2.3993		2.7281	1.3226	1.9392	2.2000	3.4279	1.1120
O4	2.3915	1.3226	2.7281		2.3728	1.2034	3.3816	2.0843	3.8395
O5	2.3915	2.7281	1.3226	2.3728		1.2033	3.3816	3.8395	2.0843
H6	2.2776	1.9393	1.9392	1.2034	1.2033		3.3677	2.9851	2.9850
H7	1.0901	2.2000	2.2000	3.3816	3.3816	3.3677		2.5684	2.5686
H8	2.2052	1.1120	3.4279	2.0843	3.8395	2.9851	2.5684		4.3820
H9	2.2053	3.4279	1.1120	3.8395	2.0843	2.9850	2.5686	4.3820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.574	C1	C2	H8	120.914
C1	C3	O5	121.572	C1	C3	H9	120.923
C2	C1	C3	115.704	C2	C1	H7	122.145
C3	C1	H7	122.151	C3	O5	H6	100.196
O4	C2	H8	117.512	O5	C3	H9	117.505

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: B3PW91/STO-3G

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	-0.168
2	C	0.048
3	C	0.048
4	O	-0.212
5	O	-0.212
6	H	0.235
7	H	0.086
8	H	0.088
9	H	0.088

<r²>	97.422
(<r²>)^1/2	9.870

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: B3PW91/STO-3G

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)