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	hartrees
Energy at 0K	-267.014926
Energy at 298.15K	-267.020012
HF Energy	-267.014926
Nuclear repulsion energy	164.782216

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3128	5.02
2	A'	3129	3075	9.22
3	A'	2954	2903	83.26
4	A'	2743	2696	357.53
5	A'	1642	1614	255.30
6	A'	1603	1576	188.22
7	A'	1453	1428	50.98
8	A'	1369	1346	14.40
9	A'	1350	1326	74.93
10	A'	1271	1249	139.14
11	A'	1092	1073	5.98
12	A'	1001	984	27.56
13	A'	872	857	6.21
14	A'	522	513	15.46
15	A'	265	260	13.24
16	A"	1056	1037	82.82
17	A"	998	981	0.48
18	A"	923	907	14.42
19	A"	763	750	38.47
20	A"	386	379	6.30
21	A"	301	296	3.41

Atom	x (Å)	y (Å)
C1	0.000	1.113
C2	1.230	0.373
C3	-1.194	0.422
O4	1.271	-0.886
O5	-1.265	-0.900
H6	-0.289	-1.214
H7	0.005	2.200
H8	2.183	0.937
H9	-2.167	0.918

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4359	1.3798	2.3695	2.3780	2.3456	1.0867	2.1903	2.1760
C2	1.4359		2.4246	1.2595	2.8012	2.1971	2.2001	1.1072	3.4408
C3	1.3798	2.4246		2.7908	1.3238	1.8695	2.1448	3.4160	1.0924
O4	2.3695	1.2595	2.7908		2.5366	1.5948	3.3360	2.0379	3.8830
O5	2.3780	2.8012	1.3238	2.5366		1.0252	3.3503	3.9069	2.0293
H6	2.3456	2.1971	1.8695	1.5948	1.0252		3.4271	3.2770	2.8411
H7	1.0867	2.2001	2.1448	3.3360	3.3503	3.4271		2.5181	2.5226
H8	2.1903	1.1072	3.4160	2.0379	3.9069	3.2770	2.5181		4.3504
H9	2.1760	3.4408	1.0924	3.8830	2.0293	2.8411	2.5226	4.3504

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.597	C1	C2	H8	116.246
C1	C3	O5	124.504	C1	C3	H9	122.570
C2	C1	C3	120.144	C2	C1	H7	119.939
C3	C1	H7	119.917	C3	O5	H6	107.113
O4	C2	H8	120.157	O5	C3	H9	112.926

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: B97D3/6-31+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	0.046
2	C	0.011
3	C	-0.031
4	O	-0.468
5	O	-0.411
6	H	0.415
7	H	0.150
8	H	0.131
9	H	0.158

	x	y	z	Total
	-0.678	2.771	0.000	2.853
CHELPG
AIM
ESP

	x	y	z
x	9.010	0.218	0.000
y	0.218	7.287	0.000
z	0.000	0.000	4.081

<r²>	101.539
(<r²>)^1/2	10.077

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)