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	hartrees
Energy at 0K	-266.895312
Energy at 298.15K	-266.900480
HF Energy	-266.895312
Nuclear repulsion energy	165.884694

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3266	3118	1.17
2	A'	3211	3066	1.32
3	A'	3045	2908	66.25
4	A'	3021	2884	331.19
5	A'	1727	1649	233.58
6	A'	1655	1580	327.03
7	A'	1497	1430	48.80
8	A'	1414	1350	40.25
9	A'	1399	1336	70.90
10	A'	1304	1245	150.39
11	A'	1125	1074	5.98
12	A'	1031	985	36.03
13	A'	895	854	8.61
14	A'	527	503	18.07
15	A'	279	267	9.92
16	A"	1061	1013	51.42
17	A"	1037	991	14.41
18	A"	962	918	44.47
19	A"	789	753	44.40
20	A"	398	380	6.56
21	A"	299	286	4.55

Atom	x (Å)	y (Å)
C1	0.000	1.105
C2	1.226	0.365
C3	-1.183	0.419
O4	1.267	-0.878
O5	-1.263	-0.891
H6	-0.312	-1.223
H7	0.005	2.188
H8	2.174	0.928
H9	-2.150	0.919

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4320	1.3679	2.3532	2.3622	2.3488	1.0827	2.1811	2.1583
C2	1.4320		2.4095	1.2432	2.7879	2.2103	2.1939	1.1029	3.4211
C3	1.3679	2.4095		2.7720	1.3119	1.8583	2.1313	3.3954	1.0885
O4	2.3532	1.2432	2.7720		2.5304	1.6163	3.3151	2.0210	3.8605
O5	2.3622	2.7879	1.3119	2.5304		1.0076	3.3298	3.8889	2.0148
H6	2.3488	2.2103	1.8583	1.6163	1.0076		3.4254	3.2875	2.8220
H7	1.0827	2.1939	2.1313	3.3151	3.3298	3.4254		2.5078	2.5015
H8	2.1811	1.1029	3.3954	2.0210	3.8889	3.2875	2.5078		4.3241
H9	2.1583	3.4211	1.0885	3.8605	2.0148	2.8220	2.5015	4.3241

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.030	C1	C2	H8	118.140
C1	C3	O5	123.631	C1	C3	H9	122.548
C2	C1	C3	118.744	C2	C1	H7	120.851
C3	C1	H7	120.405	C3	O5	H6	105.735
O4	C2	H8	118.830	O5	C3	H9	113.821

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: HSEh1PBE/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	-0.021
2	C	0.047
3	C	-0.012
4	O	-0.491
5	O	-0.438
6	H	0.425
7	H	0.171
8	H	0.145
9	H	0.174

	x	y	z	Total
	-0.637	2.800	0.000	2.872
CHELPG
AIM
ESP

	x	y	z
x	8.594	0.237	0.000
y	0.237	6.942	0.000
z	0.000	0.000	3.942

<r²>	100.563
(<r²>)^1/2	10.028

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)