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	hartrees
Energy at 0K	-266.415104
Energy at 298.15K	-266.420103
HF Energy	-265.626566
Nuclear repulsion energy	163.306590

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3367	3239
2	A'	3231	3108
3	A'	3198	3076
4	A'	3008	2894
5	A'	1731	1665
6	A'	1668	1605
7	A'	1491	1435
8	A'	1446	1392
9	A'	1427	1372
10	A'	1297	1248
11	A'	1124	1081
12	A'	996	958
13	A'	892	858
14	A'	504	484
15	A'	292	281
16	A"	1027	988
17	A"	959	923
18	A"	841	809
19	A"	756	727
20	A"	368	354
21	A"	260	250

Atom	x (Å)	y (Å)
C1	0.000	1.100
C2	1.253	0.366
C3	-1.191	0.432
O4	1.328	-0.877
O5	-1.329	-0.899
H6	-0.409	-1.277
H7	0.009	2.187
H8	2.188	0.959
H9	-2.151	0.949

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4518	1.3651	2.3811	2.4004	2.4114	1.0873	2.1928	2.1561
C2	1.4518		2.4446	1.2455	2.8757	2.3369	2.2051	1.1071	3.4534
C3	1.3651	2.4446		2.8382	1.3383	1.8794	2.1256	3.4198	1.0906
O4	2.3811	1.2455	2.8382		2.6571	1.7818	3.3356	2.0274	3.9287
O5	2.4004	2.8757	1.3383	2.6571		0.9952	3.3636	3.9780	2.0227
H6	2.4114	2.3369	1.8794	1.7818	0.9952		3.4888	3.4267	2.8268
H7	1.0873	2.2051	2.1256	3.3356	3.3636	3.4888		2.5018	2.4891
H8	2.1928	1.1071	3.4198	2.0274	3.9780	3.4267	2.5018		4.3392
H9	2.1561	3.4534	1.0906	3.9287	2.0227	2.8268	2.4891	4.3392

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.774	C1	C2	H8	117.314
C1	C3	O5	125.223	C1	C3	H9	122.410
C2	C1	C3	120.383	C2	C1	H7	119.875
C3	C1	H7	119.742	C3	O5	H6	106.368
O4	C2	H8	118.913	O5	C3	H9	112.367

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: CCSD(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	-0.614
5	O	-0.719
6	H	0.531
7	H	0.214
8	H	0.180
9	H	0.226

<r²>	103.998
(<r²>)^1/2	10.198

All results from a given calculation for C3H4O2 (propenalol)

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

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)