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	hartrees
Energy at 0K	-50.911499
Energy at 298.15K	-50.916439
HF Energy	-50.163593
Nuclear repulsion energy	88.177380

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3330	3173	119.98
2	A'	3261	3107	5.66
3	A'	3224	3072	26.93
4	A'	3049	2905	102.45
5	A'	1686	1607	231.80
6	A'	1633	1556	237.19
7	A'	1473	1404	57.19
8	A'	1413	1347	68.24
9	A'	1405	1339	14.47
10	A'	1283	1223	167.84
11	A'	1109	1057	19.07
12	A'	987	940	65.91
13	A'	883	841	7.13
14	A'	498	474	19.83
15	A'	279	266	4.73
16	A"	1002	954	9.52
17	A"	939	894	56.46
18	A"	804	766	29.11
19	A"	749	714	78.77
20	A"	352	335	5.30
21	A"	255	243	6.13

Atom	x (Å)	y (Å)
C1	0.000	1.108
C2	1.257	0.373
C3	-1.197	0.432
O4	1.322	-0.882
O5	-1.322	-0.905
H6	-0.393	-1.267
H7	0.000	2.192
H8	2.194	0.955
H9	-2.159	0.942

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4558	1.3743	2.3891	2.4077	2.4074	1.0844	2.1993	2.1649
C2	1.4558		2.4541	1.2567	2.8775	2.3261	2.2111	1.1038	3.4622
C3	1.3743	2.4541		2.8409	1.3425	1.8798	2.1285	3.4309	1.0884
O4	2.3891	1.2567	2.8409		2.6439	1.7576	3.3465	2.0341	3.9294
O5	2.4077	2.8775	1.3425	2.6439		0.9972	3.3672	3.9776	2.0269
H6	2.4074	2.3261	1.8798	1.7576	0.9972		3.4817	3.4108	2.8278
H7	1.0844	2.2111	2.1285	3.3465	3.3672	3.4817		2.5184	2.4948
H8	2.1993	1.1038	3.4309	2.0341	3.9776	3.4108	2.5184		4.3526
H9	2.1649	3.4622	1.0884	3.9294	2.0269	2.8278	2.4948	4.3526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.303	C1	C2	H8	117.811
C1	C3	O5	124.799	C1	C3	H9	122.636
C2	C1	C3	120.225	C2	C1	H7	120.315
C3	C1	H7	119.461	C3	O5	H6	105.981
O4	C2	H8	118.886	O5	C3	H9	112.564

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: MP2/CEP-121G*

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	-0.301
2	C	0.159
3	C	0.079
4	O	-0.501
5	O	-0.561
6	H	0.523
7	H	0.243
8	H	0.153
9	H	0.207

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: MP2/CEP-121G*

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)