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	hartrees
Energy at 0K	-265.967629
Energy at 298.15K	-265.972685
Nuclear repulsion energy	162.066256

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3597	3373	76.72
2	A'	3314	3107	10.79
3	A'	3288	3083	1.72
4	A'	3131	2937	84.75
5	A'	1746	1638	163.87
6	A'	1674	1570	312.39
7	A'	1517	1422	31.85
8	A'	1469	1377	27.98
9	A'	1453	1362	50.77
10	A'	1311	1230	150.01
11	A'	1137	1066	58.02
12	A'	1002	940	105.49
13	A'	913	856	9.93
14	A'	500	469	25.58
15	A'	275	258	4.50
16	A"	1072	1005	10.17
17	A"	1024	960	1.47
18	A"	811	760	269.63
19	A"	803	753	9.10
20	A"	411	386	3.73
21	A"	246	231	4.43

Atom	x (Å)	y (Å)
C1	0.000	1.098
C2	1.266	0.377
C3	-1.190	0.446
O4	1.349	-0.876
O5	-1.352	-0.907
H6	-0.491	-1.376
H7	0.012	2.179
H8	2.187	0.971
H9	-2.142	0.960

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4566	1.3570	2.3903	2.4175	2.5215	1.0816	2.1902	2.1462
C2	1.4566		2.4574	1.2557	2.9160	2.4822	2.1952	1.0949	3.4574
C3	1.3570	2.4574		2.8626	1.3619	1.9510	2.1095	3.4173	1.0816
O4	2.3903	1.2557	2.8626		2.7013	1.9070	3.3345	2.0271	3.9441
O5	2.4175	2.9160	1.3619	2.7013		0.9804	3.3737	4.0055	2.0267
H6	2.5215	2.4822	1.9510	1.9070	0.9804		3.5902	3.5601	2.8600
H7	1.0816	2.1952	2.1095	3.3345	3.3737	3.5902		2.4877	2.4751
H8	2.1902	1.0949	3.4173	2.0271	4.0055	3.5601	2.4877		4.3283
H9	2.1462	3.4574	1.0816	3.9441	2.0267	2.8600	2.4751	4.3283

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.417	C1	C2	H8	117.571
C1	C3	O5	125.525	C1	C3	H9	122.912
C2	C1	C3	121.666	C2	C1	H7	118.987
C3	C1	H7	119.347	C3	O5	H6	111.771
O4	C2	H8	119.012	O5	C3	H9	111.563

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: CISD/6-31G

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	-0.403
2	C	0.349
3	C	0.304
4	O	-0.626
5	O	-0.753
6	H	0.490
7	H	0.215
8	H	0.189
9	H	0.236

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: CISD/6-31G

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)