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	hartrees
Energy at 0K	-266.038409
Energy at 298.15K	-266.043294
HF Energy	-265.507850
Nuclear repulsion energy	160.495511

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3545	3401	49.28
2	A'	3219	3089	12.34
3	A'	3193	3064	1.38
4	A'	3034	2911	87.15
5	A'	1707	1638	129.24
6	A'	1652	1585	210.92
7	A'	1472	1412	33.50
8	A'	1442	1384	36.81
9	A'	1424	1366	9.63
10	A'	1274	1222	116.69
11	A'	1092	1048	62.24
12	A'	956	918	120.96
13	A'	885	849	6.58
14	A'	483	463	22.47
15	A'	262	252	3.77
16	A"	1013	972	7.28
17	A"	956	917	7.85
18	A"	767	736	58.20
19	A"	743	713	192.73
20	A"	390	375	1.84
21	A"	223	214	2.96

Atom	x (Å)	y (Å)
C1	0.000	1.100
C2	1.282	0.379
C3	-1.200	0.454
O4	1.372	-0.879
O5	-1.379	-0.915
H6	-0.512	-1.386
H7	0.016	2.190
H8	2.206	0.982
H9	-2.156	0.975

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4707	1.3625	2.4084	2.4415	2.5383	1.0902	2.2095	2.1597
C2	1.4707		2.4829	1.2620	2.9590	2.5176	2.2091	1.1035	3.4896
C3	1.3625	2.4829		2.8968	1.3806	1.9640	2.1196	3.4467	1.0895
O4	2.4084	1.2620	2.8968		2.7512	1.9518	3.3554	2.0400	3.9862
O5	2.4415	2.9590	1.3806	2.7512		0.9859	3.4041	4.0562	2.0441
H6	2.5383	2.5176	1.9640	1.9518	0.9859		3.6150	3.6059	2.8771
H7	1.0902	2.2091	2.1196	3.3554	3.4041	3.6150		2.5009	2.4891
H8	2.2095	1.1035	3.4467	2.0400	4.0562	3.6059	2.5009		4.3625
H9	2.1597	3.4896	1.0895	3.9862	2.0441	2.8771	2.4891	4.3625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.425	C1	C2	H8	117.550
C1	C3	O5	125.759	C1	C3	H9	123.095
C2	C1	C3	122.364	C2	C1	H7	118.467
C3	C1	H7	119.169	C3	O5	H6	111.084
O4	C2	H8	119.025	O5	C3	H9	111.145

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: CCD/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	-0.400
2	C	0.349
3	C	0.297
4	O	-0.621
5	O	-0.755
6	H	0.487
7	H	0.215
8	H	0.190
9	H	0.237

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: CCD/6-31G

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)