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	hartrees
Energy at 0K	-266.416806
Energy at 298.15K	-266.421814
HF Energy	-265.647336
Nuclear repulsion energy	164.312285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3313	3116	13.75
2	A'	3307	3110	87.03
3	A'	3262	3068	82.82
4	A'	3099	2915	91.12
5	A'	1713	1611	229.77
6	A'	1652	1554	261.97
7	A'	1501	1412	38.49
8	A'	1428	1344	23.27
9	A'	1412	1328	55.92
10	A'	1298	1221	162.27
11	A'	1129	1062	19.10
12	A'	1018	958	63.82
13	A'	890	837	7.83
14	A'	510	480	19.13
15	A'	266	250	5.76
16	A"	1039	977	10.72
17	A"	993	934	47.09
18	A"	864	813	44.21
19	A"	757	712	58.00
20	A"	367	345	6.05
21	A"	260	244	5.92

Atom	x (Å)	y (Å)
C1	0.000	1.103
C2	1.241	0.371
C3	-1.188	0.429
O4	1.300	-0.881
O5	-1.298	-0.898
H6	-0.367	-1.250
H7	0.003	2.182
H8	2.177	0.944
H9	-2.146	0.934

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4407	1.3659	2.3720	2.3852	2.3816	1.0793	2.1828	2.1529
C2	1.4407		2.4296	1.2532	2.8385	2.2833	2.1938	1.0976	3.4337
C3	1.3659	2.4296		2.8121	1.3317	1.8693	2.1196	3.4042	1.0832
O4	2.3720	1.2532	2.8121		2.5985	1.7077	3.3265	2.0245	3.8953
O5	2.3852	2.8385	1.3317	2.5985		0.9955	3.3439	3.9331	2.0191
H6	2.3816	2.2833	1.8693	1.7077	0.9955		3.4524	3.3595	2.8174
H7	1.0793	2.1938	2.1196	3.3265	3.3439	3.4524		2.5018	2.4855
H8	2.1828	1.0976	3.4042	2.0245	3.9331	3.3595	2.5018		4.3233
H9	2.1529	3.4337	1.0832	3.8953	2.0191	2.8174	2.4855	4.3233

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.254	C1	C2	H8	117.994
C1	C3	O5	124.300	C1	C3	H9	122.644
C2	C1	C3	119.905	C2	C1	H7	120.369
C3	C1	H7	119.726	C3	O5	H6	105.977
O4	C2	H8	118.752	O5	C3	H9	113.056

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: MP2/6-31+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	-0.345
2	C	0.340
3	C	0.247
4	O	-0.635
5	O	-0.591
6	H	0.473
7	H	0.187
8	H	0.146
9	H	0.178

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: MP2/6-31+G**

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)