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	hartrees
Energy at 0K	-265.784805
Energy at 298.15K	-265.789737
Nuclear repulsion energy	168.605234

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3137	0.03
2	A'	3001	2953	17.98
3	A'	2999	2951	45.64
4	A'	1825	1796	109.20
5	A'	1702	1674	606.04
6	A'	1651	1625	127.87
7	A'	1486	1462	50.06
8	A'	1346	1324	60.29
9	A'	1303	1282	25.12
10	A'	1070	1053	0.35
11	A'	1061	1044	0.07
12	A'	924	910	1.14
13	A'	609	599	0.22
14	A'	559	550	11.42
15	A'	186	183	236.71
16	A"	1248	1228	67.75
17	A"	999	983	0.00
18	A"	943	928	0.86
19	A"	760	748	23.15
20	A"	370	364	12.41
21	A"	364	359	0.02

Atom	x (Å)	y (Å)
C1	0.000	1.121
C2	1.180	0.384
C3	-1.180	0.385
O4	1.181	-0.887
O5	-1.181	-0.887
H6	-0.002	-1.128
H7	-0.000	2.210
H8	2.167	0.885
H9	-2.167	0.885

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3915	1.3912	2.3303	2.3303	2.2494	1.0888	2.1797	2.1798
C2	1.3915		2.3603	1.2716	2.6821	1.9193	2.1742	1.1065	3.3844
C3	1.3912	2.3603		2.6822	1.2720	1.9176	2.1738	3.3842	1.1064
O4	2.3303	1.2716	2.6822		2.3625	1.2071	3.3152	2.0280	3.7883
O5	2.3303	2.6821	1.2720	2.3625		1.2040	3.3152	3.7884	2.0279
H6	2.2494	1.9193	1.9176	1.2071	1.2040		3.3383	2.9589	2.9565
H7	1.0888	2.1742	2.1738	3.3152	3.3152	3.3383		2.5400	2.5401
H8	2.1797	1.1065	3.3842	2.0280	3.7884	2.9589	2.5400		4.3338
H9	2.1798	3.3844	1.1064	3.7883	2.0279	2.9565	2.5401	4.3338

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.034	C1	C2	H8	121.102
C1	C3	O5	122.029	C1	C3	H9	121.144
C2	C1	C3	116.037	C2	C1	H7	121.987
C3	C1	H7	121.976	C3	O5	H6	101.479
O4	C2	H8	116.863	O5	C3	H9	116.827

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: LSDA/6-31G(2df,p)

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	-0.262
2	C	0.037
3	C	0.037
4	O	-0.320
5	O	-0.319
6	H	0.389
7	H	0.143
8	H	0.148
9	H	0.148

	x	y	z	Total
	-0.004	2.407	0.000	2.407
CHELPG
AIM
ESP

	x	y	z
x	8.132	0.001	0.000
y	0.001	6.327	0.000
z	0.000	0.000	2.970

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: LSDA/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)