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	hartrees
Energy at 0K	-265.402847
Energy at 298.15K	-265.408289
HF Energy	-265.402847
Nuclear repulsion energy	165.824592

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3294	3174	0.25
2	A'	3207	3089	12.69
3	A'	3087	2974	61.23
4	A'	2309	2224	272.14
5	A'	1699	1636	309.42
6	A'	1649	1588	116.90
7	A'	1498	1443	71.43
8	A'	1402	1351	23.52
9	A'	1320	1272	91.70
10	A'	1251	1205	79.08
11	A'	1137	1095	5.80
12	A'	1048	1009	23.49
13	A'	915	881	4.44
14	A'	556	535	17.03
15	A'	363	350	8.86
16	A"	1167	1124	172.37
17	A"	1068	1029	0.39
18	A"	1045	1006	16.89
19	A"	824	794	42.71
20	A"	441	425	17.57
21	A"	358	345	2.12

Atom	x (Å)	y (Å)
C1	0.000	1.128
C2	1.206	0.380
C3	-1.178	0.423
O4	1.227	-0.896
O5	-1.225	-0.904
H6	-0.198	-1.228
H7	0.010	2.207
H8	2.157	0.924
H9	-2.147	0.915

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4195	1.3734	2.3674	2.3728	2.3649	1.0788	2.1663	2.1574
C2	1.4195		2.3847	1.2762	2.7491	2.1347	2.1839	1.0954	3.3952
C3	1.3734	2.3847		2.7431	1.3272	1.9200	2.1440	3.3724	1.0862
O4	2.3674	1.2762	2.7431		2.4520	1.4631	3.3334	2.0441	3.8289
O5	2.3728	2.7491	1.3272	2.4520		1.0770	3.3471	3.8440	2.0384
H6	2.3649	2.1347	1.9200	1.4631	1.0770		3.4417	3.1902	2.8963
H7	1.0788	2.1839	2.1440	3.3334	3.3471	3.4417		2.5006	2.5148
H8	2.1663	1.0954	3.3724	2.0441	3.8440	3.1902	2.5006		4.3034
H9	2.1574	3.3952	1.0862	3.8289	2.0384	2.8963	2.5148	4.3034

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.767	C1	C2	H8	118.370
C1	C3	O5	122.937	C1	C3	H9	122.168
C2	C1	C3	117.252	C2	C1	H7	121.286
C3	C1	H7	121.462	C3	O5	H6	105.519
O4	C2	H8	118.863	O5	C3	H9	114.896

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: HSEh1PBE/3-21G

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: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)