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	hartrees
Energy at 0K	-265.591750
Energy at 298.15K	-265.597150
HF Energy	-265.591750
Nuclear repulsion energy	165.436519

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3300	3127	0.45
2	A'	3237	3068	8.07
3	A'	3093	2932	66.94
4	A'	2642	2504	231.71
5	A'	1697	1609	259.07
6	A'	1678	1590	143.07
7	A'	1501	1423	72.23
8	A'	1425	1350	11.73
9	A'	1372	1300	101.83
10	A'	1316	1247	140.48
11	A'	1142	1083	13.77
12	A'	1035	981	39.81
13	A'	926	878	3.25
14	A'	550	521	18.12
15	A'	344	326	6.04
16	A"	1124	1065	158.51
17	A"	1079	1023	0.73
18	A"	1051	996	45.83
19	A"	822	779	43.92
20	A"	446	422	16.65
21	A"	342	324	2.36

Atom	x (Å)	y (Å)
C1	0.000	1.134
C2	1.213	0.354
C3	-1.157	0.439
O4	1.198	-0.890
O5	-1.211	-0.901
H6	-0.287	-1.286
H7	0.021	2.213
H8	2.154	0.927
H9	-2.128	0.921

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4425	1.3494	2.3523	2.3679	2.4367	1.0798	2.1639	2.1385
C2	1.4425		2.3717	1.2440	2.7296	2.2226	2.2091	1.1018	3.3892
C3	1.3494	2.3717		2.7045	1.3414	1.9317	2.1298	3.3467	1.0843
O4	2.3523	1.2440	2.7045		2.4092	1.5375	3.3195	2.0536	3.7877
O5	2.3679	2.7296	1.3414	2.4092		1.0003	3.3494	3.8296	2.0404
H6	2.4367	2.2226	1.9317	1.5375	1.0003		3.5129	3.2953	2.8740
H7	1.0798	2.2091	2.1298	3.3195	3.3494	3.5129		2.4906	2.5076
H8	2.1639	1.1018	3.3467	2.0536	3.8296	3.2953	2.4906		4.2820
H9	2.1385	3.3892	1.0843	3.7877	2.0404	2.8740	2.5076	4.2820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.051	C1	C2	H8	115.881
C1	C3	O5	123.290	C1	C3	H9	122.601
C2	C1	C3	116.274	C2	C1	H7	121.615
C3	C1	H7	122.111	C3	O5	H6	110.312
O4	C2	H8	122.068	O5	C3	H9	114.109

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: wB97X-D/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	-0.444
2	C	0.230
3	C	0.182
4	O	-0.516
5	O	-0.578
6	H	0.408
7	H	0.231
8	H	0.225
9	H	0.263

	x	y	z	Total
	-0.282	2.677	0.000	2.692
CHELPG
AIM
ESP

	x	y	z
x	7.013	0.278	0.000
y	0.278	5.639	0.000
z	0.000	0.000	1.641

<r²>	99.842
(<r²>)^1/2	9.992

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: wB97X-D/3-21G*

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)