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	hartrees
Energy at 0K	-266.268845
Energy at 298.15K	-266.273980
HF Energy	-265.630752
Nuclear repulsion energy	164.779377

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3624	3355	137.96
2	A'	3353	3104	5.03
3	A'	3322	3075	14.01
4	A'	3139	2906	104.32
5	A'	1857	1720	191.66
6	A'	1746	1616	427.18
7	A'	1558	1443	46.69
8	A'	1496	1385	52.97
9	A'	1484	1374	40.60
10	A'	1350	1250	179.64
11	A'	1180	1093	25.59
12	A'	1034	957	77.48
13	A'	931	862	14.87
14	A'	522	483	23.47
15	A'	291	270	4.75
16	A"	1108	1026	9.46
17	A"	1049	972	0.86
18	A"	865	800	109.83
19	A"	808	748	82.13
20	A"	400	370	5.44
21	A"	261	241	6.08

Atom	x (Å)	y (Å)
C1	0.000	1.086
C2	1.248	0.355
C3	-1.178	0.430
O4	1.324	-0.867
O5	-1.330	-0.883
H6	-0.438	-1.285
H7	0.011	2.164
H8	2.172	0.946
H9	-2.124	0.953

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4469	1.3486	2.3602	2.3764	2.4119	1.0773	2.1762	2.1283
C2	1.4469		2.4274	1.2243	2.8597	2.3522	2.1918	1.0968	3.4250
C3	1.3486	2.4274		2.8186	1.3219	1.8683	2.1021	3.3894	1.0810
O4	2.3602	1.2243	2.8186		2.6540	1.8111	3.3034	2.0019	3.8993
O5	2.3764	2.8597	1.3219	2.6540		0.9783	3.3287	3.9506	2.0007
H6	2.4119	2.3522	1.8683	1.8111	0.9783		3.4781	3.4338	2.8025
H7	1.0773	2.1918	2.1021	3.3034	3.3287	3.4781		2.4804	2.4542
H8	2.1762	1.0968	3.3894	2.0019	3.9506	3.4338	2.4804		4.2959
H9	2.1283	3.4250	1.0810	3.8993	2.0007	2.8025	2.4542	4.2959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.943	C1	C2	H8	116.973
C1	C3	O5	125.712	C1	C3	H9	121.939
C2	C1	C3	120.493	C2	C1	H7	119.815
C3	C1	H7	119.692	C3	O5	H6	107.692
O4	C2	H8	119.084	O5	C3	H9	112.349

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: CISD/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	-0.450
2	C	0.353
3	C	0.272
4	O	-0.599
5	O	-0.710
6	H	0.527
7	H	0.212
8	H	0.173
9	H	0.223

<r²>	102.783
(<r²>)^1/2	10.138

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: CISD/6-31G*

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)