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	hartrees
Energy at 0K	-267.160823
Energy at 298.15K	-267.165966
HF Energy	-267.160823
Nuclear repulsion energy	165.694609

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3304	3155	188.80
2	A'	3259	3112	1.96
3	A'	3201	3057	38.97
4	A'	3007	2872	97.30
5	A'	1747	1668	221.92
6	A'	1653	1578	341.14
7	A'	1495	1427	47.20
8	A'	1423	1359	20.73
9	A'	1414	1351	99.51
10	A'	1311	1252	172.75
11	A'	1129	1078	12.67
12	A'	1010	964	55.82
13	A'	904	863	8.37
14	A'	523	499	18.14
15	A'	282	270	7.21
16	A"	1052	1004	16.64
17	A"	1022	976	18.95
18	A"	923	882	76.25
19	A"	780	745	43.36
20	A"	390	372	5.15
21	A"	284	271	4.77

Atom	x (Å)	y (Å)
C1	0.000	1.094
C2	1.239	0.348
C3	-1.175	0.431
O4	1.284	-0.872
O5	-1.291	-0.882
H6	-0.388	-1.255
H7	0.015	2.174
H8	2.174	0.936
H9	-2.132	0.942

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4464	1.3492	2.3486	2.3601	2.3809	1.0805	2.1795	2.1379
C2	1.4464		2.4154	1.2209	2.8127	2.2840	2.1986	1.1045	3.4234
C3	1.3492	2.4154		2.7832	1.3179	1.8606	2.1110	3.3867	1.0853
O4	2.3486	1.2209	2.7832		2.5749	1.7156	3.3004	2.0153	3.8686
O5	2.3601	2.8127	1.3179	2.5749		0.9767	3.3236	3.9125	2.0088
H6	2.3809	2.2840	1.8606	1.7156	0.9767		3.4531	3.3711	2.8054
H7	1.0805	2.1986	2.1110	3.3004	3.3236	3.4531		2.4885	2.4762
H8	2.1795	1.1045	3.3867	2.0153	3.9125	3.3711	2.4885		4.3062
H9	2.1379	3.4234	1.0853	3.8686	2.0088	2.8054	2.4762	4.3062

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.184	C1	C2	H8	116.755
C1	C3	O5	124.471	C1	C3	H9	122.466
C2	C1	C3	119.504	C2	C1	H7	120.250
C3	C1	H7	120.247	C3	O5	H6	107.431
O4	C2	H8	120.061	O5	C3	H9	113.062

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: wB97X-D/TZVP

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	-0.230
2	C	0.150
3	C	0.043
4	O	-0.395
5	O	-0.260
6	H	0.305
7	H	0.161
8	H	0.092
9	H	0.134

	x	y	z	Total
	-0.630	2.663	0.000	2.737
CHELPG
AIM
ESP

	x	y	z
x	8.250	0.326	0.000
y	0.326	6.653	0.000
z	0.000	0.000	3.658

<r²>	101.238
(<r²>)^1/2	10.062

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: wB97X-D/TZVP

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)