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	hartrees
Energy at 0K	-264.668676
Energy at 298.15K	-264.673796
HF Energy	-264.145025
Nuclear repulsion energy	162.060168

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3354	3208	54.19
2	A'	3228	3087	4.38
3	A'	3187	3048	14.67
4	A'	3012	2881	93.12
5	A'	1700	1626	110.04
6	A'	1650	1579	180.67
7	A'	1483	1419	88.21
8	A'	1470	1406	16.46
9	A'	1446	1383	6.55
10	A'	1288	1232	100.28
11	A'	1090	1043	69.82
12	A'	947	905	108.20
13	A'	907	868	0.20
14	A'	504	482	17.53
15	A'	298	285	3.22
16	A"	1052	1007	9.21
17	A"	1019	975	1.51
18	A"	863	825	203.35
19	A"	791	757	32.32
20	A"	429	410	6.85
21	A"	270	259	1.64

Atom	x (Å)	y (Å)
C1	0.000	1.113
C2	1.262	0.364
C3	-1.184	0.456
O4	1.324	-0.892
O5	-1.338	-0.909
H6	-0.426	-1.325
H7	0.028	2.198
H8	2.188	0.960
H9	-2.141	0.974

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4675	1.3547	2.4031	2.4251	2.4751	1.0848	2.1931	2.1454
C2	1.4675		2.4479	1.2574	2.8949	2.3873	2.2103	1.1012	3.4567
C3	1.3547	2.4479		2.8478	1.3736	1.9356	2.1223	3.4096	1.0875
O4	2.4031	1.2574	2.8478		2.6626	1.8027	3.3507	2.0432	3.9353
O5	2.4251	2.8949	1.3736	2.6626		1.0029	3.3940	3.9906	2.0465
H6	2.4751	2.3873	1.9356	1.8027	1.0029		3.5517	3.4712	2.8677
H7	1.0848	2.2103	2.1223	3.3507	3.3940	3.5517		2.4895	2.4905
H8	2.1931	1.1012	3.4096	2.0432	3.9906	3.4712	2.4895		4.3286
H9	2.1454	3.4567	1.0875	3.9353	2.0465	2.8677	2.4905	4.3286

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.561	C1	C2	H8	116.531
C1	C3	O5	125.467	C1	C3	H9	122.543
C2	C1	C3	120.254	C2	C1	H7	119.233
C3	C1	H7	120.513	C3	O5	H6	108.064
O4	C2	H8	119.908	O5	C3	H9	111.991

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: CCD/3-21G*

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	-0.541
2	C	0.368
3	C	0.284
4	O	-0.608
5	O	-0.702
6	H	0.446
7	H	0.250
8	H	0.227
9	H	0.276

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: CCD/3-21G*

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)