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	hartrees
Energy at 0K	-266.419177
Energy at 298.15K	-266.424188
HF Energy	-265.625406
Nuclear repulsion energy	163.264415

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3316	3166
2	A'	3235	3089
3	A'	3195	3051
4	A'	2998	2863
5	A'	1706	1628
6	A'	1650	1576
7	A'	1485	1418
8	A'	1436	1371
9	A'	1416	1352
10	A'	1297	1239
11	A'	1120	1069
12	A'	998	953
13	A'	889	849
14	A'	504	481
15	A'	294	281
16	A"	1023	977
17	A"	963	920
18	A"	851	813
19	A"	758	723
20	A"	367	350
21	A"	266	254

Atom	x (Å)	y (Å)
C1	0.000	1.103
C2	1.250	0.369
C3	-1.191	0.432
O4	1.324	-0.881
O5	-1.323	-0.900
H6	-0.396	-1.269
H7	0.007	2.190
H8	2.188	0.960
H9	-2.154	0.945

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4493	1.3672	2.3852	2.4005	2.4046	1.0871	2.1922	2.1602
C2	1.4493		2.4420	1.2526	2.8690	2.3220	2.2047	1.1081	3.4526
C3	1.3672	2.4420		2.8373	1.3386	1.8778	2.1274	3.4198	1.0911
O4	2.3852	1.2526	2.8373		2.6470	1.7628	3.3417	2.0335	3.9284
O5	2.4005	2.8690	1.3386	2.6470		0.9980	3.3641	3.9728	2.0234
H6	2.4046	2.3220	1.8778	1.7628	0.9980		3.4823	3.4118	2.8272
H7	1.0871	2.2047	2.1274	3.3417	3.3641	3.4823		2.5038	2.4943
H8	2.1922	1.1081	3.4198	2.0335	3.9728	3.4118	2.5038		4.3419
H9	2.1602	3.4526	1.0911	3.9284	2.0234	2.8272	2.4943	4.3419

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.798	C1	C2	H8	117.384
C1	C3	O5	125.035	C1	C3	H9	122.587
C2	C1	C3	120.204	C2	C1	H7	120.055
C3	C1	H7	119.741	C3	O5	H6	106.041
O4	C2	H8	118.818	O5	C3	H9	112.377

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: MP4/6-31G*

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	0.278
4	O	-0.621
5	O	-0.719
6	H	0.533
7	H	0.215
8	H	0.182
9	H	0.227

<r²>	103.868
(<r²>)^1/2	10.192

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: MP4/6-31G*

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)