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	hartrees
Energy at 0K	-266.431255
Energy at 298.15K	-266.436218
HF Energy	-265.650296
Nuclear repulsion energy	163.734411

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3625	3416	119.92
2	A'	3304	3113	4.25
3	A'	3273	3084	9.30
4	A'	3090	2911	89.66
5	A'	1787	1683	187.65
6	A'	1697	1599	372.16
7	A'	1512	1424	37.45
8	A'	1454	1370	30.43
9	A'	1427	1345	39.67
10	A'	1300	1225	166.14
11	A'	1138	1072	35.46
12	A'	998	941	88.61
13	A'	898	847	13.32
14	A'	502	473	20.94
15	A'	263	247	4.61
16	A"	1053	992	6.20
17	A"	986	929	14.08
18	A"	812	765	64.41
19	A"	761	717	88.82
20	A"	375	354	4.89
21	A"	233	220	5.37

Atom	x (Å)	y (Å)
C1	0.000	1.091
C2	1.258	0.361
C3	-1.186	0.435
O4	1.331	-0.872
O5	-1.337	-0.892
H6	-0.444	-1.292
H7	0.011	2.171
H8	2.183	0.952
H9	-2.133	0.960

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4548	1.3558	2.3723	2.3919	2.4243	1.0794	2.1879	2.1375
C2	1.4548		2.4454	1.2349	2.8813	2.3721	2.1981	1.0982	3.4438
C3	1.3558	2.4454		2.8368	1.3356	1.8799	2.1085	3.4092	1.0825
O4	2.3723	1.2349	2.8368		2.6682	1.8241	3.3170	2.0130	3.9191
O5	2.3919	2.8813	1.3356	2.6682		0.9784	3.3461	3.9738	2.0156
H6	2.4243	2.3721	1.8799	1.8241	0.9784		3.4924	3.4549	2.8149
H7	1.0794	2.1981	2.1085	3.3170	3.3461	3.4924		2.4913	2.4627
H8	2.1879	1.0982	3.4092	2.0130	3.9738	3.4549	2.4913		4.3169
H9	2.1375	3.4438	1.0825	3.9191	2.0156	2.8149	2.4627	4.3169

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.563	C1	C2	H8	117.282
C1	C3	O5	125.418	C1	C3	H9	122.077
C2	C1	C3	120.893	C2	C1	H7	119.580
C3	C1	H7	119.526	C3	O5	H6	107.658
O4	C2	H8	119.155	O5	C3	H9	112.505

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: CCD/6-31+G**

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	-0.337
2	C	0.344
3	C	0.234
4	O	-0.612
5	O	-0.585
6	H	0.456
7	H	0.185
8	H	0.140
9	H	0.176

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: CCD/6-31+G**

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)