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	hartrees
Energy at 0K	-266.418512
Energy at 298.15K	-266.423605
HF Energy	-265.638995
Nuclear repulsion energy	164.792325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3326	3108	1.10
2	A'	3319	3101	97.07
3	A'	3263	3049	70.34
4	A'	3091	2888	107.99
5	A'	1740	1626	182.15
6	A'	1686	1575	254.06
7	A'	1514	1415	45.56
8	A'	1444	1349	54.96
9	A'	1442	1347	11.21
10	A'	1312	1226	148.47
11	A'	1138	1064	16.32
12	A'	1027	960	59.65
13	A'	898	840	7.88
14	A'	517	483	19.28
15	A'	277	259	4.97
16	A"	1054	985	13.54
17	A"	1004	938	39.36
18	A"	904	844	67.44
19	A"	785	733	37.06
20	A"	377	352	5.17
21	A"	279	261	4.78

Atom	x (Å)	y (Å)
C1	0.000	1.103
C2	1.236	0.367
C3	-1.183	0.428
O4	1.295	-0.880
O5	-1.294	-0.895
H6	-0.361	-1.238
H7	0.005	2.180
H8	2.171	0.941
H9	-2.141	0.933

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4385	1.3619	2.3686	2.3802	2.3687	1.0772	2.1771	2.1472
C2	1.4385		2.4197	1.2484	2.8269	2.2642	2.1915	1.0977	3.4236
C3	1.3619	2.4197		2.8025	1.3278	1.8580	2.1167	3.3932	1.0826
O4	2.3686	1.2484	2.8025		2.5892	1.6947	3.3211	2.0214	3.8851
O5	2.3802	2.8269	1.3278	2.5892		0.9939	3.3381	3.9216	2.0149
H6	2.3687	2.2642	1.8580	1.6947	0.9939		3.4378	3.3412	2.8074
H7	1.0772	2.1915	2.1167	3.3211	3.3381	3.4378		2.4950	2.4815
H8	2.1771	1.0977	3.3932	2.0214	3.9216	3.3412	2.4950		4.3116
H9	2.1472	3.4236	1.0826	3.8851	2.0149	2.8074	2.4815	4.3116

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.507	C1	C2	H8	117.645
C1	C3	O5	124.485	C1	C3	H9	122.489
C2	C1	C3	119.525	C2	C1	H7	120.508
C3	C1	H7	119.967	C3	O5	H6	105.413
O4	C2	H8	118.848	O5	C3	H9	113.025

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: MP2=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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Number	Element	Mulliken
1	C	-0.404
2	C	0.414
3	C	0.341
4	O	-0.636
5	O	-0.621
6	H	0.434
7	H	0.161
8	H	0.135
9	H	0.176

<r²>	101.805
(<r²>)^1/2	10.090

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: MP2=FULL/6-31G**

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)