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	hartrees
Energy at 0K	-264.604824
Energy at 298.15K	-264.610097
Nuclear repulsion energy	163.525265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3358	3161	78.50
2	A'	3319	3124	5.32
3	A'	3273	3081	28.61
4	A'	3106	2924	91.60
5	A'	1739	1637	129.44
6	A'	1680	1581	256.98
7	A'	1521	1432	52.53
8	A'	1481	1394	52.42
9	A'	1474	1388	55.61
10	A'	1322	1245	129.52
11	A'	1135	1069	62.16
12	A'	991	933	98.37
13	A'	935	880	1.61
14	A'	522	492	20.31
15	A'	312	293	4.06
16	A"	1105	1040	13.40
17	A"	1079	1016	0.10
18	A"	930	875	220.04
19	A"	826	777	40.04
20	A"	445	419	10.29
21	A"	290	273	2.66

Atom	x (Å)	y (Å)
C1	0.000	1.111
C2	1.246	0.363
C3	-1.177	0.448
O4	1.303	-0.888
O5	-1.312	-0.902
H6	-0.401	-1.315
H7	0.023	2.188
H8	2.169	0.949
H9	-2.130	0.958

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4531	1.3508	2.3865	2.4030	2.4589	1.0773	2.1751	2.1352
C2	1.4531		2.4243	1.2525	2.8539	2.3512	2.1969	1.0934	3.4275
C3	1.3508	2.4243		2.8174	1.3568	1.9261	2.1136	3.3833	1.0804
O4	2.3865	1.2525	2.8174		2.6158	1.7571	3.3321	2.0309	3.8977
O5	2.4030	2.8539	1.3568	2.6158		1.0005	3.3662	3.9429	2.0312
H6	2.4589	2.3512	1.9261	1.7571	1.0005		3.5286	3.4251	2.8552
H7	1.0773	2.1969	2.1136	3.3321	3.3662	3.5286		2.4782	2.4794
H8	2.1751	1.0934	3.3833	2.0309	3.9429	3.4251	2.4782		4.2987
H9	2.1352	3.4275	1.0804	3.8977	2.0312	2.8552	2.4794	4.2987

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.611	C1	C2	H8	116.616
C1	C3	O5	125.118	C1	C3	H9	122.470
C2	C1	C3	119.630	C2	C1	H7	119.762
C3	C1	H7	120.608	C3	O5	H6	108.652
O4	C2	H8	119.773	O5	C3	H9	112.412

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: CISD/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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Number	Element	Mulliken
1	C	-0.552
2	C	0.373
3	C	0.300
4	O	-0.616
5	O	-0.710
6	H	0.451
7	H	0.250
8	H	0.227
9	H	0.276

<r²>	103.385
(<r²>)^1/2	10.168

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: CISD/3-21G

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)