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	hartrees
Energy at 0K	-267.100521
Energy at 298.15K	-267.105681
Nuclear repulsion energy	165.929029

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3271	3113	1.17
2	A'	3219	3063	0.92
3	A'	3062	2914	140.32
4	A'	3037	2890	252.23
5	A'	1731	1647	230.92
6	A'	1656	1576	329.63
7	A'	1500	1428	47.58
8	A'	1417	1349	32.43
9	A'	1402	1335	80.55
10	A'	1306	1243	154.31
11	A'	1128	1074	6.52
12	A'	1031	981	37.60
13	A'	896	852	8.76
14	A'	527	501	18.32
15	A'	272	259	9.99
16	A"	1062	1011	47.21
17	A"	1039	989	16.82
18	A"	963	917	47.14
19	A"	789	751	44.82
20	A"	399	379	6.86
21	A"	298	284	4.58

Atom	x (Å)	y (Å)
C1	0.000	1.105
C2	1.226	0.364
C3	-1.183	0.420
O4	1.267	-0.878
O5	-1.264	-0.889
H6	-0.315	-1.222
H7	0.006	2.186
H8	2.173	0.926
H9	-2.148	0.920

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4326	1.3669	2.3531	2.3611	2.3483	1.0815	2.1803	2.1564
C2	1.4326		2.4096	1.2424	2.7876	2.2114	2.1932	1.1015	3.4199
C3	1.3669	2.4096		2.7726	1.3118	1.8573	2.1292	3.3939	1.0872
O4	2.3531	1.2424	2.7726		2.5312	1.6193	3.3136	2.0190	3.8598
O5	2.3611	2.7876	1.3118	2.5312		1.0056	3.3276	3.8871	2.0137
H6	2.3483	2.2114	1.8573	1.6193	1.0056		3.4236	3.2873	2.8193
H7	1.0815	2.1932	2.1292	3.3136	3.3276	3.4236		2.5065	2.4992
H8	2.1803	1.1015	3.3939	2.0190	3.8871	3.2873	2.5065		4.3214
H9	2.1564	3.4199	1.0872	3.8598	2.0137	2.8193	2.4992	4.3214

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.052	C1	C2	H8	118.130
C1	C3	O5	123.615	C1	C3	H9	122.566
C2	C1	C3	118.777	C2	C1	H7	120.831
C3	C1	H7	120.391	C3	O5	H6	105.781
O4	C2	H8	118.819	O5	C3	H9	113.819

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: mPW1PW91/6-31+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	-0.017
2	C	0.036
3	C	-0.022
4	O	-0.488
5	O	-0.438
6	H	0.428
7	H	0.176
8	H	0.148
9	H	0.178

	x	y	z	Total
	-0.630	2.821	0.000	2.890
CHELPG
AIM
ESP

	x	y	z
x	8.551	0.237	0.000
y	0.237	6.900	0.000
z	0.000	0.000	3.906

<r²>	100.495
(<r²>)^1/2	10.025

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)