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	hartrees
Energy at 0K	-267.066794
Energy at 298.15K	-267.071945
Nuclear repulsion energy	165.706062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3251	3121	1.44
2	A'	3195	3068	2.64
3	A'	3025	2904	48.41
4	A'	2969	2850	355.66
5	A'	1712	1643	228.91
6	A'	1646	1580	305.80
7	A'	1490	1431	48.31
8	A'	1407	1351	26.85
9	A'	1391	1336	81.94
10	A'	1299	1247	149.94
11	A'	1121	1076	6.26
12	A'	1025	985	34.84
13	A'	890	855	8.11
14	A'	526	505	17.68
15	A'	271	260	10.60
16	A"	1060	1018	64.51
17	A"	1034	993	8.54
18	A"	960	921	35.59
19	A"	785	754	43.01
20	A"	397	381	6.73
21	A"	301	289	4.29

Atom	x (Å)	y (Å)
C1	0.000	1.107
C2	1.226	0.365
C3	-1.185	0.420
O4	1.267	-0.880
O5	-1.263	-0.892
H6	-0.306	-1.219
H7	0.005	2.190
H8	2.176	0.928
H9	-2.153	0.919

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4332	1.3698	2.3567	2.3644	2.3463	1.0831	2.1831	2.1612
C2	1.4332		2.4120	1.2462	2.7887	2.2044	2.1955	1.1034	3.4244
C3	1.3698	2.4120		2.7754	1.3141	1.8600	2.1332	3.3989	1.0890
O4	2.3567	1.2462	2.7754		2.5300	1.6093	3.3193	2.0233	3.8643
O5	2.3644	2.7887	1.3141	2.5300		1.0113	3.3327	3.8903	2.0177
H6	2.3463	2.2044	1.8600	1.6093	1.0113		3.4235	3.2815	2.8254
H7	1.0831	2.1955	2.1332	3.3193	3.3327	3.4235		2.5107	2.5048
H8	2.1831	1.1034	3.3989	2.0233	3.8903	3.2815	2.5107		4.3287
H9	2.1612	3.4244	1.0890	3.8643	2.0177	2.8254	2.5048	4.3287

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.034	C1	C2	H8	118.199
C1	C3	O5	123.500	C1	C3	H9	122.622
C2	C1	C3	118.733	C2	C1	H7	120.878
C3	C1	H7	120.389	C3	O5	H6	105.494
O4	C2	H8	118.767	O5	C3	H9	113.878

All results from a given calculation for C₃H₄O₂ (propenalol)

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

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	-0.012
2	C	0.041
3	C	-0.017
4	O	-0.484
5	O	-0.432
6	H	0.424
7	H	0.167
8	H	0.142
9	H	0.171

	x	y	z	Total
	-0.631	2.815	0.000	2.885
CHELPG
AIM
ESP

	x	y	z
x	8.625	0.229	0.000
y	0.229	6.957	0.000
z	0.000	0.000	3.914

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propenalol)

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

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)