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	hartrees
Energy at 0K	-265.770227
Energy at 298.15K	-265.775330
Nuclear repulsion energy	168.171943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3191	3132	0.02
2	A'	3019	2962	19.94
3	A'	3017	2960	46.40
4	A'	1832	1798	123.77
5	A'	1706	1674	625.43
6	A'	1658	1627	122.40
7	A'	1496	1468	39.22
8	A'	1349	1324	63.06
9	A'	1307	1283	27.89
10	A'	1075	1055	0.45
11	A'	1066	1046	0.05
12	A'	924	907	0.98
13	A'	609	597	0.41
14	A'	559	548	11.74
15	A'	320	314	233.09
16	A"	1249	1225	92.63
17	A"	992	974	0.00
18	A"	939	922	1.37
19	A"	762	748	25.58
20	A"	371	364	13.37
21	A"	366	359	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.125
C2	1.183	0.387
C3	-1.183	0.387
O4	1.183	-0.891
O5	-1.183	-0.890
H6	-0.001	-1.132
H7	0.000	2.215
H8	2.170	0.886
H9	-2.171	0.886

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3944	1.3940	2.3368	2.3364	2.2565	1.0903	2.1835	2.1838
C2	1.3944		2.3659	1.2771	2.6881	1.9252	2.1777	1.1066	3.3907
C3	1.3940	2.3659		2.6888	1.2776	1.9248	2.1773	3.3903	1.1064
O4	2.3368	1.2771	2.6888		2.3653	1.2080	3.3232	2.0327	3.7950
O5	2.3364	2.6881	1.2776	2.3653		1.2061	3.3229	3.7944	2.0326
H6	2.2565	1.9252	1.9248	1.2080	1.2061		3.3468	2.9641	2.9629
H7	1.0903	2.1777	2.1773	3.3232	3.3229	3.3468		2.5448	2.5455
H8	2.1835	1.1066	3.3903	2.0327	3.7944	2.9641	2.5448		4.3411
H9	2.1838	3.3907	1.1064	3.7950	2.0326	2.9629	2.5455	4.3411

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.957	C1	C2	H8	121.200
C1	C3	O5	121.919	C1	C3	H9	121.278
C2	C1	C3	116.096	C2	C1	H7	121.955
C3	C1	H7	121.949	C3	O5	H6	101.566
O4	C2	H8	116.843	O5	C3	H9	116.803

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: LSDA/6-31G**

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	-0.205
2	C	0.151
3	C	0.151
4	O	-0.451
5	O	-0.452
6	H	0.396
7	H	0.132
8	H	0.138
9	H	0.139

	x	y	z	Total
	-0.002	2.523	0.000	2.523
CHELPG
AIM
ESP

	x	y	z
x	7.890	0.001	0.000
y	0.001	6.198	0.000
z	0.000	0.000	2.444

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: LSDA/6-31G**

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)