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	hartrees
Energy at 0K	-266.362971
Energy at 298.15K	-266.368037
HF Energy	-265.626600
Nuclear repulsion energy	164.029598

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3293	3106	68.16
2	A'	3287	3100	22.42
3	A'	3238	3054	62.20
4	A'	3063	2888	106.05
5	A'	1735	1637	186.48
6	A'	1685	1589	253.07
7	A'	1509	1423	49.33
8	A'	1451	1368	59.54
9	A'	1439	1357	7.86
10	A'	1315	1240	154.36
11	A'	1140	1075	18.52
12	A'	1020	962	63.85
13	A'	899	848	7.97
14	A'	513	484	19.45
15	A'	297	280	4.42
16	A"	1044	984	9.68
17	A"	983	927	33.47
18	A"	869	820	80.35
19	A"	772	728	50.57
20	A"	372	351	4.93
21	A"	272	256	5.09

Atom	x (Å)	y (Å)
C1	0.000	1.101
C2	1.249	0.357
C3	-1.185	0.434
O4	1.313	-0.879
O5	-1.316	-0.892
H6	-0.404	-1.267
H7	0.012	2.184
H8	2.179	0.958
H9	-2.144	0.947

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4532	1.3598	2.3755	2.3878	2.4017	1.0838	2.1834	2.1497
C2	1.4532		2.4348	1.2381	2.8525	2.3171	2.2065	1.1075	3.4439
C3	1.3598	2.4348		2.8216	1.3320	1.8712	2.1205	3.4044	1.0883
O4	2.3755	1.2381	2.8216		2.6284	1.7598	3.3284	2.0316	3.9099
O5	2.3878	2.8525	1.3320	2.6284		0.9858	3.3505	3.9542	2.0174
H6	2.4017	2.3171	1.8712	1.7598	0.9858		3.4761	3.4092	2.8163
H7	1.0838	2.2065	2.1205	3.3284	3.3505	3.4761		2.4899	2.4855
H8	2.1834	1.1075	3.4044	2.0316	3.9542	3.4092	2.4899		4.3231
H9	2.1497	3.4439	1.0883	3.9099	2.0174	2.8163	2.4855	4.3231

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.728	C1	C2	H8	116.351
C1	C3	O5	125.013	C1	C3	H9	122.451
C2	C1	C3	119.856	C2	C1	H7	120.155
C3	C1	H7	119.990	C3	O5	H6	106.713
O4	C2	H8	119.920	O5	C3	H9	112.536

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: MP2/6-31G*

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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All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: MP2/6-31G*

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)