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	hartrees
Energy at 0K	-267.105456
Energy at 298.15K	-267.110587
HF Energy	-267.105456
Nuclear repulsion energy	165.307532

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3120	4.33
2	A'	3107	3059	7.02
3	A'	2918	2873	78.44
4	A'	2775	2733	350.65
5	A'	1637	1612	246.43
6	A'	1602	1578	166.01
7	A'	1449	1427	54.49
8	A'	1370	1349	11.80
9	A'	1349	1329	80.30
10	A'	1265	1246	135.38
11	A'	1088	1072	6.63
12	A'	995	979	30.59
13	A'	877	864	5.11
14	A'	523	515	15.36
15	A'	282	277	12.34
16	A"	1047	1031	58.00
17	A"	1004	988	0.76
18	A"	938	924	13.69
19	A"	770	758	33.20
20	A"	389	383	5.33
21	A"	297	292	3.08

Atom	x (Å)	y (Å)
C1	0.000	1.105
C2	1.227	0.367
C3	-1.190	0.423
O4	1.275	-0.882
O5	-1.269	-0.895
H6	-0.299	-1.211
H7	0.008	2.188
H8	2.174	0.938
H9	-2.157	0.924

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4316	1.3715	2.3610	2.3683	2.3353	1.0829	2.1803	2.1644
C2	1.4316		2.4173	1.2503	2.7964	2.1955	2.1910	1.1056	3.4292
C3	1.3715	2.4173		2.7890	1.3201	1.8607	2.1331	3.4028	1.0893
O4	2.3610	1.2503	2.7890		2.5436	1.6084	3.3212	2.0297	3.8782
O5	2.3683	2.7964	1.3201	2.5436		1.0194	3.3366	3.8998	2.0244
H6	2.3353	2.1955	1.8607	1.6084	1.0194		3.4127	3.2763	2.8300
H7	1.0829	2.1910	2.1331	3.3212	3.3366	3.4127		2.5008	2.5067
H8	2.1803	1.1056	3.4028	2.0297	3.8998	3.2763	2.5008		4.3308
H9	2.1644	3.4292	1.0893	3.8782	2.0244	2.8300	2.5067	4.3308

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.232	C1	C2	H8	117.916
C1	C3	O5	123.248	C1	C3	H9	122.770
C2	C1	C3	119.149	C2	C1	H7	120.599
C3	C1	H7	120.252	C3	O5	H6	104.648
O4	C2	H8	118.853	O5	C3	H9	113.982

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: B97D3/aug-cc-pVTZ

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	-0.032
2	C	-0.044
3	C	-0.079
4	O	-0.629
5	O	-0.481
6	H	0.240
7	H	0.113
8	H	0.431
9	H	0.481

	x	y	z	Total
	-0.692	2.558	0.000	2.650
CHELPG
AIM
ESP

	x	y	z
x	9.414	0.203	0.000
y	0.203	7.638	0.000
z	0.000	0.000	4.658

<r²>	101.068
(<r²>)^1/2	10.053

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)