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	hartrees
Energy at 0K	-267.193176
Energy at 298.15K	-267.198282
Nuclear repulsion energy	164.389487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	3128	4.66
2	A'	3081	3072	5.74
3	A'	2884	2875	69.70
4	A'	2804	2796	317.06
5	A'	1619	1614	221.21
6	A'	1584	1579	149.99
7	A'	1436	1432	54.01
8	A'	1362	1358	7.76
9	A'	1343	1339	84.10
10	A'	1253	1249	133.52
11	A'	1082	1079	9.43
12	A'	979	976	33.81
13	A'	873	870	4.56
14	A'	516	515	15.40
15	A'	284	283	10.54
16	A"	1015	1011	54.50
17	A"	990	987	5.64
18	A"	920	918	20.78
19	A"	767	765	28.64
20	A"	388	387	5.18
21	A"	297	296	2.95

Atom	x (Å)	y (Å)
C1	0.000	1.107
C2	1.234	0.370
C3	-1.194	0.427
O4	1.289	-0.884
O5	-1.284	-0.900
H6	-0.317	-1.230
H7	0.009	2.193
H8	2.180	0.947
H9	-2.161	0.931

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4376	1.3739	2.3722	2.3823	2.3583	1.0853	2.1860	2.1687
C2	1.4376		2.4283	1.2548	2.8195	2.2279	2.1963	1.1081	3.4415
C3	1.3739	2.4283		2.8079	1.3297	1.8743	2.1362	3.4135	1.0911
O4	2.3722	1.2548	2.8079		2.5731	1.6433	3.3323	2.0357	3.8989
O5	2.3823	2.8195	1.3297	2.5731		1.0214	3.3515	3.9251	2.0300
H6	2.3583	2.2279	1.8743	1.6433	1.0214		3.4377	3.3124	2.8406
H7	1.0853	2.1963	2.1362	3.3323	3.3515	3.4377		2.5032	2.5106
H8	2.1860	1.1081	3.4135	2.0357	3.9251	3.3124	2.5032		4.3416
H9	2.1687	3.4415	1.0911	3.8989	2.0300	2.8406	2.5106	4.3416

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.400	C1	C2	H8	117.755
C1	C3	O5	123.559	C1	C3	H9	122.826
C2	C1	C3	119.453	C2	C1	H7	120.395
C3	C1	H7	120.152	C3	O5	H6	104.969
O4	C2	H8	118.845	O5	C3	H9	113.615

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: BLYP/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	-0.196
2	C	0.117
3	C	0.091
4	O	-0.317
5	O	-0.237
6	H	0.236
7	H	0.108
8	H	0.076
9	H	0.122

	x	y	z	Total
	-0.694	2.441	0.000	2.538
CHELPG
AIM
ESP

	x	y	z
x	8.858	0.275	0.000
y	0.275	7.040	0.000
z	0.000	0.000	3.598

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)