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	hartrees
Energy at 0K	-267.055361
Energy at 298.15K	-267.060541
Nuclear repulsion energy	165.985622

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3255	3119	1.66
2	A'	3185	3053	6.03
3	A'	3013	2888	62.88
4	A'	2921	2800	339.20
5	A'	1727	1655	189.66
6	A'	1668	1599	290.06
7	A'	1497	1435	52.48
8	A'	1420	1360	33.30
9	A'	1402	1344	67.68
10	A'	1309	1254	134.30
11	A'	1123	1076	5.12
12	A'	1032	989	31.04
13	A'	896	858	7.42
14	A'	532	510	17.96
15	A'	283	271	9.62
16	A"	1065	1021	76.90
17	A"	1036	993	7.59
18	A"	963	923	32.00
19	A"	787	754	30.63
20	A"	393	377	7.55
21	A"	309	297	4.37

Atom	x (Å)	y (Å)
C1	0.000	1.110
C2	1.222	0.363
C3	-1.182	0.419
O4	1.261	-0.881
O5	-1.257	-0.891
H6	-0.294	-1.207
H7	0.007	2.192
H8	2.173	0.925
H9	-2.151	0.917

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4318	1.3694	2.3566	2.3630	2.3349	1.0825	2.1805	2.1601
C2	1.4318		2.4047	1.2453	2.7785	2.1822	2.1957	1.1043	3.4184
C3	1.3694	2.4047		2.7673	1.3119	1.8524	2.1352	3.3929	1.0897
O4	2.3566	1.2453	2.7673		2.5181	1.5881	3.3195	2.0235	3.8570
O5	2.3630	2.7785	1.3119	2.5181		1.0140	3.3323	3.8811	2.0168
H6	2.3349	2.1822	1.8524	1.5881	1.0140		3.4121	3.2600	2.8213
H7	1.0825	2.1957	2.1352	3.3195	3.3323	3.4121		2.5093	2.5069
H8	2.1805	1.1043	3.3929	2.0235	3.8811	3.2600	2.5093		4.3241
H9	2.1601	3.4184	1.0897	3.8570	2.0168	2.8213	2.5069	4.3241

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.208	C1	C2	H8	118.004
C1	C3	O5	123.589	C1	C3	H9	122.498
C2	C1	C3	118.275	C2	C1	H7	121.062
C3	C1	H7	120.664	C3	O5	H6	104.851
O4	C2	H8	118.788	O5	C3	H9	113.913

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: B3PW91/6-31G**

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	-0.266
2	C	0.265
3	C	0.205
4	O	-0.513
5	O	-0.484
6	H	0.386
7	H	0.135
8	H	0.117
9	H	0.155

	x	y	z	Total
	-0.577	2.547	0.000	2.612
CHELPG
AIM
ESP

	x	y	z
x	7.769	0.258	0.000
y	0.258	6.126	0.000
z	0.000	0.000	2.420

<r²>	99.722
(<r²>)^1/2	9.986

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: B3PW91/6-31G**

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)