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	hartrees
Energy at 0K	-266.393960
Energy at 298.15K	-266.399006
HF Energy	-265.629443
Nuclear repulsion energy	164.069843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3523	3306	114.40
2	A'	3288	3085	3.24
3	A'	3252	3051	14.03
4	A'	3069	2879	97.52
5	A'	1822	1710	149.86
6	A'	1724	1617	365.58
7	A'	1523	1429	48.54
8	A'	1477	1385	59.68
9	A'	1457	1367	10.94
10	A'	1319	1238	161.39
11	A'	1150	1079	30.09
12	A'	1011	949	79.47
13	A'	911	854	13.26
14	A'	512	480	21.54
15	A'	291	273	4.18
16	A"	1061	995	7.51
17	A"	989	928	9.58
18	A"	840	788	98.00
19	A"	776	728	72.01
20	A"	381	358	4.79
21	A"	253	237	5.24

Atom	x (Å)	y (Å)
C1	0.000	1.092
C2	1.255	0.353
C3	-1.183	0.434
O4	1.325	-0.872
O5	-1.332	-0.888
H6	-0.437	-1.286
H7	0.015	2.176
H8	2.183	0.953
H9	-2.135	0.959

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4565	1.3534	2.3693	2.3863	2.4183	1.0834	2.1875	2.1393
C2	1.4565		2.4388	1.2266	2.8689	2.3552	2.2047	1.1054	3.4438
C3	1.3534	2.4388		2.8274	1.3302	1.8753	2.1133	3.4054	1.0877
O4	2.3693	1.2266	2.8274		2.6572	1.8096	3.3172	2.0165	3.9149
O5	2.3863	2.8689	1.3302	2.6572		0.9803	3.3462	3.9678	2.0140
H6	2.4183	2.3552	1.8753	1.8096	0.9803		3.4912	3.4462	2.8157
H7	1.0834	2.2047	2.1133	3.3172	3.3462	3.4912		2.4893	2.4701
H8	2.1875	1.1054	3.4054	2.0165	3.9678	3.4462	2.4893		4.3182
H9	2.1393	3.4438	1.0877	3.9149	2.0140	2.8157	2.4701	4.3182

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.795	C1	C2	H8	116.599
C1	C3	O5	125.547	C1	C3	H9	122.037
C2	C1	C3	120.391	C2	C1	H7	119.737
C3	C1	H7	119.872	C3	O5	H6	107.544
O4	C2	H8	119.605	O5	C3	H9	112.417

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: MP3=FULL/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: MP3=FULL/6-31G*

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)