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	hartrees
Energy at 0K	-264.149214
Energy at 298.15K	-264.154586
Nuclear repulsion energy	165.109325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3607	3256	137.52
2	A'	3426	3092	4.71
3	A'	3389	3059	15.44
4	A'	3227	2913	89.36
5	A'	1847	1667	142.92
6	A'	1739	1570	401.01
7	A'	1593	1438	45.44
8	A'	1541	1391	24.45
9	A'	1511	1364	107.82
10	A'	1373	1239	167.91
11	A'	1189	1073	78.05
12	A'	1029	929	110.03
13	A'	978	882	4.77
14	A'	538	485	26.76
15	A'	307	277	5.94
16	A"	1198	1082	11.23
17	A"	1192	1076	16.37
18	A"	923	833	240.27
19	A"	896	809	74.41
20	A"	480	433	11.16
21	A"	293	264	4.58

Atom	x (Å)	y (Å)
C1	0.000	1.097
C2	1.238	0.357
C3	-1.166	0.442
O4	1.299	-0.873
O5	-1.307	-0.889
H6	-0.434	-1.337
H7	0.021	2.165
H8	2.148	0.942
H9	-2.106	0.954

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4429	1.3379	2.3604	2.3778	2.4732	1.0678	2.1539	2.1109
C2	1.4429		2.4060	1.2316	2.8337	2.3803	2.1797	1.0822	3.3971
C3	1.3379	2.4060		2.7941	1.3381	1.9240	2.0928	3.3522	1.0702
O4	2.3604	1.2316	2.7941		2.6059	1.7938	3.2961	2.0045	3.8642
O5	2.3778	2.8337	1.3381	2.6059		0.9816	3.3302	3.9105	2.0085
H6	2.4732	2.3803	1.9240	1.7938	0.9816		3.5318	3.4445	2.8365
H7	1.0678	2.1797	2.0928	3.2961	3.3302	3.5318		2.4534	2.4479
H8	2.1539	1.0822	3.3522	2.0045	3.9105	3.4445	2.4534		4.2543
H9	2.1109	3.3971	1.0702	3.8642	2.0085	2.8365	2.4479	4.2543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.711	C1	C2	H8	116.352
C1	C3	O5	125.380	C1	C3	H9	122.072
C2	C1	C3	119.767	C2	C1	H7	119.748
C3	C1	H7	120.484	C3	O5	H6	111.152
O4	C2	H8	119.937	O5	C3	H9	112.548

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: HF/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	-0.560
2	C	0.384
3	C	0.315
4	O	-0.618
5	O	-0.720
6	H	0.451
7	H	0.249
8	H	0.223
9	H	0.276

	x	y	z	Total
	-0.251	3.018	0.000	3.029
CHELPG
AIM
ESP

	x	y	z
x	6.487	0.358	0.000
y	0.358	5.343	0.000
z	0.000	0.000	1.533

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)