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	hartrees
Energy at 0K	-266.416330
Energy at 298.15K	-266.421330
HF Energy	-265.626380
Nuclear repulsion energy	163.290195

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3354	3217
2	A'	3230	3098
3	A'	3195	3065
4	A'	3005	2883
5	A'	1727	1657
6	A'	1665	1597
7	A'	1489	1429
8	A'	1444	1385
9	A'	1425	1367
10	A'	1296	1243
11	A'	1122	1077
12	A'	995	955
13	A'	891	855
14	A'	503	483
15	A'	292	280
16	A"	1027	985
17	A"	960	921
18	A"	843	808
19	A"	756	725
20	A"	367	352
21	A"	261	250

Atom	x (Å)	y (Å)
C1	0.000	1.100
C2	1.253	0.367
C3	-1.191	0.432
O4	1.327	-0.877
O5	-1.328	-0.899
H6	-0.406	-1.276
H7	0.009	2.188
H8	2.189	0.959
H9	-2.152	0.949

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4517	1.3655	2.3817	2.4007	2.4106	1.0873	2.1931	2.1570
C2	1.4517		2.4445	1.2463	2.8748	2.3345	2.2054	1.1073	3.4537
C3	1.3655	2.4445		2.8381	1.3387	1.8795	2.1262	3.4202	1.0908
O4	2.3817	1.2463	2.8381		2.6554	1.7785	3.3366	2.0281	3.9288
O5	2.4007	2.8748	1.3387	2.6554		0.9958	3.3641	3.9775	2.0232
H6	2.4106	2.3345	1.8795	1.7785	0.9958		3.4882	3.4243	2.8274
H7	1.0873	2.2054	2.1262	3.3366	3.3641	3.4882		2.5025	2.4903
H8	2.1931	1.1073	3.4202	2.0281	3.9775	3.4243	2.5025		4.3402
H9	2.1570	3.4537	1.0908	3.9288	2.0232	2.8274	2.4903	4.3402

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.775	C1	C2	H8	117.330
C1	C3	O5	125.187	C1	C3	H9	122.441
C2	C1	C3	120.348	C2	C1	H7	119.902
C3	C1	H7	119.751	C3	O5	H6	106.313
O4	C2	H8	118.895	O5	C3	H9	112.371

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: QCISD(T)/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	-0.449
2	C	0.354
3	C	0.276
4	O	-0.615
5	O	-0.719
6	H	0.531
7	H	0.215
8	H	0.180
9	H	0.226

<r²>	103.987
(<r²>)^1/2	10.197

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: QCISD(T)/6-31G*

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)