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	hartrees
Energy at 0K	-267.264780
Energy at 298.15K	-267.269945
HF Energy	-267.264780
Nuclear repulsion energy	165.539352

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3217	3112	1.87
2	A'	3173	3069	5.72
3	A'	3096	2995	238.82
4	A'	2971	2874	107.30
5	A'	1693	1638	218.91
6	A'	1626	1573	267.88
7	A'	1481	1432	49.81
8	A'	1406	1360	16.55
9	A'	1388	1343	98.89
10	A'	1288	1246	157.90
11	A'	1117	1081	10.92
12	A'	1004	971	45.46
13	A'	895	866	6.37
14	A'	522	505	17.74
15	A'	281	272	8.83
16	A"	1050	1016	14.89
17	A"	1026	993	13.71
18	A"	947	916	55.96
19	A"	790	764	36.48
20	A"	403	389	4.90
21	A"	288	279	3.85

Atom	x (Å)	y (Å)
C1	0.000	1.095
C2	1.239	0.349
C3	-1.179	0.433
O4	1.286	-0.875
O5	-1.290	-0.884
H6	-0.383	-1.256
H7	0.016	2.174
H8	2.171	0.941
H9	-2.135	0.945

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4463	1.3524	2.3530	2.3627	2.3826	1.0791	2.1766	2.1405
C2	1.4463		2.4196	1.2249	2.8133	2.2821	2.1968	1.1043	3.4263
C3	1.3524	2.4196		2.7912	1.3223	1.8678	2.1120	3.3886	1.0842
O4	2.3530	1.2249	2.7912		2.5760	1.7124	3.3031	2.0200	3.8754
O5	2.3627	2.8133	1.3223	2.5760		0.9799	3.3258	3.9127	2.0152
H6	2.3826	2.2821	1.8678	1.7124	0.9799		3.4538	3.3692	2.8134
H7	1.0791	2.1968	2.1120	3.3031	3.3258	3.4538		2.4828	2.4781
H8	2.1766	1.1043	3.3886	2.0200	3.9127	3.3692	2.4828		4.3064
H9	2.1405	3.4263	1.0842	3.8754	2.0152	2.8134	2.4781	4.3064

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.284	C1	C2	H8	116.527
C1	C3	O5	124.100	C1	C3	H9	122.543
C2	C1	C3	119.626	C2	C1	H7	120.194
C3	C1	H7	120.179	C3	O5	H6	107.515
O4	C2	H8	120.190	O5	C3	H9	113.358

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: B3LYPultrafine/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	-0.128
2	C	-0.127
3	C	-0.169
4	O	-0.640
5	O	-0.488
6	H	0.252
7	H	0.215
8	H	0.509
9	H	0.575

	x	y	z	Total
	-0.672	2.633	0.000	2.718
CHELPG
AIM
ESP

	x	y	z
x	9.131	0.220	0.000
y	0.220	7.414	0.000
z	0.000	0.000	4.586

<r²>	101.364
(<r²>)^1/2	10.068

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)