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	hartrees
Energy at 0K	-265.576731
Energy at 298.15K	-265.582141
Nuclear repulsion energy	165.633200

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3279	3146	0.33
2	A'	3189	3059	14.52
3	A'	3075	2950	61.36
4	A'	2222	2132	269.19
5	A'	1690	1622	323.18
6	A'	1631	1564	104.33
7	A'	1491	1430	70.90
8	A'	1392	1336	26.36
9	A'	1313	1259	96.74
10	A'	1205	1156	59.10
11	A'	1131	1085	3.99
12	A'	1042	999	20.58
13	A'	905	868	4.90
14	A'	556	533	16.56
15	A'	356	341	10.52
16	A"	1180	1132	170.66
17	A"	1059	1016	0.37
18	A"	1035	993	13.03
19	A"	819	786	42.31
20	A"	439	421	18.09
21	A"	359	345	1.88

Atom	x (Å)	y (Å)
C1	0.000	1.131
C2	1.206	0.382
C3	-1.181	0.423
O4	1.225	-0.899
O5	-1.224	-0.906
H6	-0.183	-1.223
H7	0.010	2.210
H8	2.159	0.922
H9	-2.151	0.914

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4199	1.3770	2.3710	2.3758	2.3608	1.0794	2.1693	2.1615
C2	1.4199		2.3874	1.2809	2.7499	2.1225	2.1850	1.0958	3.3987
C3	1.3770	2.3874		2.7452	1.3289	1.9244	2.1479	3.3773	1.0869
O4	2.3710	1.2809	2.7452		2.4490	1.4451	3.3383	2.0470	3.8318
O5	2.3758	2.7499	1.3289	2.4490		1.0880	3.3511	3.8453	2.0418
H6	2.3608	2.1225	1.9244	1.4451	1.0880		3.4385	3.1763	2.9045
H7	1.0794	2.1850	2.1479	3.3383	3.3511	3.4385		2.5056	2.5197
H8	2.1693	1.0958	3.3773	2.0470	3.8453	3.1763	2.5056		4.3098
H9	2.1615	3.3987	1.0869	3.8318	2.0418	2.9045	2.5197	4.3098

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.694	C1	C2	H8	118.592
C1	C3	O5	122.800	C1	C3	H9	122.187
C2	C1	C3	117.207	C2	C1	H7	121.311
C3	C1	H7	121.482	C3	O5	H6	105.108
O4	C2	H8	118.715	O5	C3	H9	115.013

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: B3PW91/3-21G*

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	-0.425
2	C	0.208
3	C	0.173
4	O	-0.513
5	O	-0.557
6	H	0.400
7	H	0.228
8	H	0.228
9	H	0.256

	x	y	z	Total
	-0.248	2.690	0.000	2.701
CHELPG
AIM
ESP

	x	y	z
x	7.126	0.194	0.000
y	0.194	5.716	0.000
z	0.000	0.000	1.665

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: B3PW91/3-21G*

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)