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	hartrees
Energy at 0K	-267.097929
Energy at 298.15K	-267.103044
HF Energy	-267.097929
Nuclear repulsion energy	165.286713

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3122	4.29
2	A'	3102	3062	5.26
3	A'	2909	2871	62.27
4	A'	2837	2801	356.40
5	A'	1640	1619	225.88
6	A'	1601	1580	190.08
7	A'	1448	1429	52.27
8	A'	1373	1355	12.20
9	A'	1355	1337	82.59
10	A'	1268	1252	137.42
11	A'	1090	1076	6.92
12	A'	992	979	31.67
13	A'	878	867	5.47
14	A'	522	515	15.40
15	A'	276	272	11.88
16	A"	1044	1031	59.83
17	A"	1005	992	1.30
18	A"	937	925	15.41
19	A"	769	759	33.25
20	A"	389	384	4.87
21	A"	294	291	3.03

Atom	x (Å)	y (Å)
C1	0.000	1.104
C2	1.228	0.366
C3	-1.190	0.422
O4	1.279	-0.880
O5	-1.272	-0.894
H6	-0.309	-1.216
H7	0.008	2.187
H8	2.175	0.940
H9	-2.157	0.925

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4328	1.3714	2.3606	2.3684	2.3404	1.0832	2.1810	2.1640
C2	1.4328		2.4187	1.2476	2.8000	2.2061	2.1922	1.1065	3.4306
C3	1.3714	2.4187		2.7908	1.3184	1.8597	2.1330	3.4041	1.0897
O4	2.3606	1.2476	2.7908		2.5507	1.6228	3.3204	2.0285	3.8805
O5	2.3684	2.8000	1.3184	2.5507		1.0155	3.3362	3.9041	2.0222
H6	2.3404	2.2061	1.8597	1.6228	1.0155		3.4178	3.2887	2.8276
H7	1.0832	2.1922	2.1330	3.3204	3.3362	3.4178		2.5007	2.5055
H8	2.1810	1.1065	3.4041	2.0285	3.9041	3.2887	2.5007		4.3314
H9	2.1640	3.4306	1.0897	3.8805	2.0222	2.8276	2.5055	4.3314

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.670	C1	C2	H8	116.193
C1	C3	O5	124.241	C1	C3	H9	122.629
C2	C1	C3	119.964	C2	C1	H7	120.042
C3	C1	H7	119.994	C3	O5	H6	106.565
O4	C2	H8	120.137	O5	C3	H9	113.130

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.118
2	C	0.412
3	C	0.372
4	O	-0.750
5	O	-0.658
6	H	0.410
7	H	0.099
8	H	0.101
9	H	0.133

	x	y	z	Total
	-0.710	2.566	0.000	2.662
CHELPG
AIM
ESP

	x	y	z
x	9.317	0.206	0.000
y	0.206	7.525	0.000
z	0.000	0.000	4.584

<r²>	101.202
(<r²>)^1/2	10.060

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)