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	hartrees
Energy at 0K	-267.088146
Energy at 298.15K	-267.093246
Nuclear repulsion energy	164.200826

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	3129	4.55
2	A'	3089	3065	12.60
3	A'	2909	2887	87.88
4	A'	2668	2647	303.50
5	A'	1635	1623	234.36
6	A'	1607	1594	128.34
7	A'	1444	1433	53.16
8	A'	1367	1356	7.00
9	A'	1347	1336	69.89
10	A'	1266	1256	118.08
11	A'	1085	1076	5.62
12	A'	994	986	24.91
13	A'	870	864	5.02
14	A'	522	518	14.85
15	A'	281	279	10.57
16	A"	1038	1030	81.73
17	A"	991	984	0.75
18	A"	910	903	16.77
19	A"	766	760	21.86
20	A"	385	382	5.27
21	A"	311	308	2.67

Atom	x (Å)	y (Å)
C1	0.000	1.119
C2	1.232	0.373
C3	-1.196	0.424
O4	1.276	-0.891
O5	-1.270	-0.904
H6	-0.284	-1.213
H7	0.006	2.209
H8	2.188	0.941
H9	-2.173	0.922

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4397	1.3830	2.3806	2.3888	2.3494	1.0897	2.1949	2.1815
C2	1.4397		2.4278	1.2648	2.8092	2.1939	2.2067	1.1118	3.4481
C3	1.3830	2.4278		2.7997	1.3302	1.8742	2.1517	3.4226	1.0965
O4	2.3806	1.2648	2.7997		2.5466	1.5928	3.3494	2.0458	3.8961
O5	2.3888	2.8092	1.3302	2.5466		1.0341	3.3644	3.9194	2.0367
H6	2.3494	2.1939	1.8742	1.5928	1.0341		3.4342	3.2783	2.8508
H7	1.0897	2.2067	2.1517	3.3494	3.3644	3.4342		2.5230	2.5305
H8	2.1949	1.1118	3.4226	2.0458	3.9194	3.2783	2.5230		4.3603
H9	2.1815	3.4481	1.0965	3.8961	2.0367	2.8508	2.5305	4.3603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.214	C1	C2	H8	118.116
C1	C3	O5	123.385	C1	C3	H9	122.831
C2	C1	C3	118.642	C2	C1	H7	120.860
C3	C1	H7	120.498	C3	O5	H6	104.179
O4	C2	H8	118.669	O5	C3	H9	113.784

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: BLYP/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	-0.142
2	C	0.251
3	C	0.199
4	O	-0.466
5	O	-0.435
6	H	0.346
7	H	0.073
8	H	0.071
9	H	0.105

	x	y	z	Total
	-0.604	2.401	0.000	2.476
CHELPG
AIM
ESP

	x	y	z
x	8.093	0.244	0.000
y	0.244	6.379	0.000
z	0.000	0.000	2.426

<r²>	101.589
(<r²>)^1/2	10.079

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: BLYP/6-31G**

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)