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	hartrees
Energy at 0K	-267.173800
Energy at 298.15K	-267.178920
Nuclear repulsion energy	164.909555

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3118	2.29
2	A'	3195	3081	0.69
3	A'	3096	2985	241.42
4	A'	3006	2899	114.88
5	A'	1699	1638	226.79
6	A'	1629	1570	298.41
7	A'	1483	1429	47.47
8	A'	1404	1354	18.78
9	A'	1390	1340	93.00
10	A'	1291	1245	161.66
11	A'	1118	1078	10.26
12	A'	1010	974	42.22
13	A'	890	858	7.82
14	A'	521	502	18.10
15	A'	265	256	9.31
16	A"	1044	1007	23.72
17	A"	1021	984	24.00
18	A"	937	904	63.16
19	A"	786	758	41.80
20	A"	399	385	5.51
21	A"	293	282	4.09

Atom	x (Å)	y (Å)
C1	0.000	1.104
C2	1.235	0.368
C3	-1.189	0.424
O4	1.286	-0.878
O5	-1.283	-0.895
H6	-0.341	-1.244
H7	0.006	2.187
H8	2.179	0.940
H9	-2.153	0.927

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4380	1.3694	2.3631	2.3750	2.3727	1.0832	2.1847	2.1603
C2	1.4380		2.4244	1.2470	2.8166	2.2541	2.1957	1.1034	3.4341
C3	1.3694	2.4244		2.7966	1.3219	1.8711	2.1300	3.4064	1.0880
O4	2.3631	1.2470	2.7966		2.5692	1.6676	3.3221	2.0253	3.8846
O5	2.3750	2.8166	1.3219	2.5692		1.0048	3.3406	3.9174	2.0192
H6	2.3727	2.2541	1.8711	1.6676	1.0048		3.4488	3.3341	2.8284
H7	1.0832	2.1957	2.1300	3.3221	3.3406	3.4488		2.5050	2.4998
H8	2.1847	1.1034	3.4064	2.0253	3.9174	3.3341	2.5050		4.3316
H9	2.1603	3.4341	1.0880	3.8846	2.0192	2.8284	2.4998	4.3316

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.158	C1	C2	H8	117.955
C1	C3	O5	123.869	C1	C3	H9	122.649
C2	C1	C3	119.414	C2	C1	H7	120.479
C3	C1	H7	120.107	C3	O5	H6	106.259
O4	C2	H8	118.887	O5	C3	H9	113.482

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: B3LYP/6-31+G**

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	0.026
2	C	0.069
3	C	0.012
4	O	-0.498
5	O	-0.444
6	H	0.418
7	H	0.139
8	H	0.125
9	H	0.153

	x	y	z	Total
	-0.669	2.821	0.000	2.900
CHELPG
AIM
ESP

	x	y	z
x	8.752	0.251	0.000
y	0.251	7.078	0.000
z	0.000	0.000	4.033

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)