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	hartrees
Energy at 0K	-266.690499
Energy at 298.15K	-266.695633
HF Energy	-265.743599
Nuclear repulsion energy	165.656027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3279	3120	0.48
2	A'	3226	3070	1.03
3	A'	3119	2968	212.30
4	A'	3044	2897	107.31
5	A'	1702	1619	216.30
6	A'	1654	1574	227.51
7	A'	1487	1415	51.33
8	A'	1417	1348	22.44
9	A'	1413	1345	63.14
10	A'	1297	1234	151.77
11	A'	1117	1062	12.76
12	A'	1015	966	54.54
13	A'	893	850	5.80
14	A'	518	493	17.98
15	A'	288	274	5.98
16	A"	1041	991	16.13
17	A"	1011	962	28.87
18	A"	937	891	38.00
19	A"	794	755	38.21
20	A"	393	373	4.44
21	A"	279	265	4.09

Atom	x (Å)	y (Å)
C1	0.000	1.102
C2	1.235	0.346
C3	-1.178	0.435
O4	1.272	-0.882
O5	-1.276	-0.884
H6	-0.358	-1.218
H7	0.014	2.180
H8	2.170	0.929
H9	-2.135	0.940

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4483	1.3532	2.3568	2.3612	2.3480	1.0778	2.1767	2.1416
C2	1.4483		2.4143	1.2285	2.7966	2.2327	2.2032	1.1018	3.4226
C3	1.3532	2.4143		2.7811	1.3234	1.8455	2.1127	3.3836	1.0828
O4	2.3568	1.2285	2.7811		2.5481	1.6642	3.3101	2.0218	3.8639
O5	2.3612	2.7966	1.3234	2.5481		0.9771	3.3249	3.8943	2.0165
H6	2.3480	2.2327	1.8455	1.6642	0.9771		3.4185	3.3170	2.7960
H7	1.0778	2.2032	2.1127	3.3101	3.3249	3.4185		2.4921	2.4816
H8	2.1767	1.1018	3.3836	2.0218	3.8943	3.3170	2.4921		4.3053
H9	2.1416	3.4226	1.0828	3.8639	2.0165	2.7960	2.4816	4.3053

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.189	C1	C2	H8	116.547
C1	C3	O5	123.807	C1	C3	H9	122.695
C2	C1	C3	118.996	C2	C1	H7	120.727
C3	C1	H7	120.277	C3	O5	H6	105.704
O4	C2	H8	120.264	O5	C3	H9	113.499

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: MP2/Def2TZVPP

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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All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: MP2/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)