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	hartrees
Energy at 0K	-267.136139
Energy at 298.15K	-267.141294
HF Energy	-267.136139
Nuclear repulsion energy	165.604770

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3326	3181	189.80
2	A'	3247	3106	3.03
3	A'	3192	3053	35.48
4	A'	2996	2865	111.96
5	A'	1753	1677	211.94
6	A'	1661	1588	335.08
7	A'	1491	1426	47.68
8	A'	1426	1364	87.01
9	A'	1414	1353	28.54
10	A'	1310	1253	165.00
11	A'	1124	1075	10.68
12	A'	1010	966	50.80
13	A'	903	864	8.73
14	A'	520	498	19.53
15	A'	283	271	7.07
16	A"	1057	1011	12.70
17	A"	1024	980	14.45
18	A"	930	889	88.03
19	A"	780	746	40.50
20	A"	395	378	7.43
21	A"	288	276	4.81

Atom	x (Å)	y (Å)
C1	0.000	1.098
C2	1.238	0.346
C3	-1.175	0.431
O4	1.280	-0.875
O5	-1.286	-0.882
H6	-0.379	-1.241
H7	0.015	2.179
H8	2.175	0.933
H9	-2.136	0.939

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4484	1.3515	2.3511	2.3611	2.3688	1.0817	2.1814	2.1418
C2	1.4484		2.4150	1.2211	2.8073	2.2654	2.2038	1.1061	3.4256
C3	1.3515	2.4150		2.7807	1.3175	1.8513	2.1155	3.3882	1.0865
O4	2.3511	1.2211	2.7807		2.5664	1.6990	3.3053	2.0175	3.8673
O5	2.3611	2.8073	1.3175	2.5664		0.9756	3.3267	3.9089	2.0093
H6	2.3688	2.2654	1.8513	1.6990	0.9756		3.4426	3.3543	2.7993
H7	1.0817	2.2038	2.1155	3.3053	3.3267	3.4426		2.4935	2.4832
H8	2.1814	1.1061	3.3882	2.0175	3.9089	3.3543	2.4935		4.3111
H9	2.1418	3.4256	1.0865	3.8673	2.0093	2.7993	2.4832	4.3111

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.235	C1	C2	H8	116.642
C1	C3	O5	124.404	C1	C3	H9	122.550
C2	C1	C3	119.159	C2	C1	H7	120.463
C3	C1	H7	120.378	C3	O5	H6	106.725
O4	C2	H8	120.122	O5	C3	H9	113.045

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: wB97X-D/6-311G**

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	-0.358
2	C	0.220
3	C	0.168
4	O	-0.390
5	O	-0.292
6	H	0.276
7	H	0.129
8	H	0.104
9	H	0.143

	x	y	z	Total
	-0.626	2.522	0.000	2.598
CHELPG
AIM
ESP

	x	y	z
x	7.876	0.352	0.000
y	0.352	6.281	0.000
z	0.000	0.000	2.898

<r²>	101.132
(<r²>)^1/2	10.056

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)