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	hartrees
Energy at 0K	-266.476250
Energy at 298.15K	-266.481357
HF Energy	-265.670584
Nuclear repulsion energy	163.999324

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3272	3138	1.04
2	A'	3231	3099	1.93
3	A'	3145	3016	193.76
4	A'	3048	2923	100.07
5	A'	1684	1615	255.93
6	A'	1635	1568	196.10
7	A'	1473	1413	58.13
8	A'	1404	1347	45.34
9	A'	1393	1336	26.37
10	A'	1274	1222	146.20
11	A'	1101	1056	13.86
12	A'	1008	967	54.96
13	A'	881	845	5.26
14	A'	508	487	18.63
15	A'	282	271	5.64
16	A"	1036	994	15.98
17	A"	1010	969	27.48
18	A"	911	874	34.16
19	A"	777	745	40.54
20	A"	391	375	4.51
21	A"	276	265	3.73

Atom	x (Å)	y (Å)
C1	0.000	1.111
C2	1.243	0.368
C3	-1.194	0.428
O4	1.292	-0.885
O5	-1.289	-0.901
H6	-0.344	-1.232
H7	0.003	2.201
H8	2.191	0.943
H9	-2.164	0.936

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4477	1.3761	2.3779	2.3900	2.3677	1.0900	2.1977	2.1707
C2	1.4477		2.4379	1.2543	2.8327	2.2531	2.2127	1.1091	3.4534
C3	1.3761	2.4379		2.8121	1.3325	1.8648	2.1397	3.4248	1.0945
O4	2.3779	1.2543	2.8121		2.5820	1.6725	3.3446	2.0371	3.9066
O5	2.3900	2.8327	1.3325	2.5820		1.0019	3.3607	3.9393	2.0349
H6	2.3677	2.2531	1.8648	1.6725	1.0019		3.4501	3.3400	2.8306
H7	1.0900	2.2127	2.1397	3.3446	3.3607	3.4501		2.5241	2.5087
H8	2.1977	1.1091	3.4248	2.0371	3.9393	3.3400	2.5241		4.3550
H9	2.1707	3.4534	1.0945	3.9066	2.0349	2.8306	2.5087	4.3550

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.137	C1	C2	H8	117.922
C1	C3	O5	123.858	C1	C3	H9	122.546
C2	C1	C3	119.368	C2	C1	H7	120.712
C3	C1	H7	119.920	C3	O5	H6	105.162
O4	C2	H8	118.940	O5	C3	H9	113.596

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: MP2/aug-cc-pVDZ

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	0.644
3	C	0.723
4	O	-0.825
5	O	-0.698
6	H	0.291
7	H	-0.388
8	H	-0.118
9	H	-0.188

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: MP2/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)