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	hartrees
Energy at 0K	-266.419659
Energy at 298.15K	-266.424810
HF Energy	-265.653554
Nuclear repulsion energy	164.559828

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3285	3129	0.90
2	A'	3231	3078	0.87
3	A'	3142	2993	210.98
4	A'	3040	2895	131.40
5	A'	1723	1641	201.43
6	A'	1679	1599	233.16
7	A'	1487	1417	61.76
8	A'	1441	1372	44.96
9	A'	1411	1344	18.17
10	A'	1296	1234	134.57
11	A'	1112	1059	11.05
12	A'	1018	970	50.15
13	A'	893	851	6.05
14	A'	518	493	17.58
15	A'	286	272	5.21
16	A"	1054	1003	26.09
17	A"	1022	974	31.33
18	A"	940	895	42.08
19	A"	780	743	32.67
20	A"	389	371	6.27
21	A"	291	277	4.20

Atom	x (Å)	y (Å)
C1	0.000	1.113
C2	1.238	0.360
C3	-1.190	0.425
O4	1.284	-0.886
O5	-1.283	-0.897
H6	-0.328	-1.206
H7	0.005	2.204
H8	2.189	0.937
H9	-2.161	0.934

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4488	1.3746	2.3761	2.3848	2.3430	1.0906	2.1965	2.1685
C2	1.4488		2.4280	1.2467	2.8168	2.2151	2.2176	1.1128	3.4468
C3	1.3746	2.4280		2.7994	1.3246	1.8445	2.1434	3.4176	1.0971
O4	2.3761	1.2467	2.7994		2.5676	1.6443	3.3438	2.0348	3.8965
O5	2.3848	2.8168	1.3246	2.5676		1.0039	3.3578	3.9269	2.0306
H6	2.3430	2.2151	1.8445	1.6443	1.0039		3.4267	3.3064	2.8181
H7	1.0906	2.2176	2.1434	3.3438	3.3578	3.4267		2.5250	2.5111
H8	2.1965	1.1128	3.4176	2.0348	3.9269	3.3064	2.5250		4.3505
H9	2.1685	3.4468	1.0971	3.8965	2.0306	2.8181	2.5111	4.3505

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.472	C1	C2	H8	117.473
C1	C3	O5	124.127	C1	C3	H9	122.247
C2	C1	C3	118.604	C2	C1	H7	121.041
C3	C1	H7	120.356	C3	O5	H6	103.916
O4	C2	H8	119.055	O5	C3	H9	113.627

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: MP2/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	-0.348
2	C	0.361
3	C	0.321
4	O	-0.448
5	O	-0.299
6	H	0.242
7	H	0.043
8	H	0.050
9	H	0.077

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: MP2/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)