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	hartrees
Energy at 0K	-266.849591
Energy at 298.15K	-266.854762
HF Energy	-266.849591
Nuclear repulsion energy	165.597266

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3271	3109	1.75
2	A'	3219	3059	0.96
3	A'	3090	2936	206.57
4	A'	3030	2879	150.00
5	A'	1756	1669	186.38
6	A'	1683	1599	324.23
7	A'	1508	1433	51.07
8	A'	1445	1373	69.56
9	A'	1421	1351	37.96
10	A'	1316	1251	142.04
11	A'	1133	1077	6.60
12	A'	1033	982	36.86
13	A'	902	857	8.64
14	A'	527	501	18.62
15	A'	304	289	7.66
16	A"	1055	1002	19.82
17	A"	1023	972	26.45
18	A"	939	893	77.46
19	A"	789	750	36.73
20	A"	390	371	6.38
21	A"	299	284	4.90

Atom	x (Å)	y (Å)
C1	0.000	1.103
C2	1.228	0.362
C3	-1.182	0.420
O4	1.281	-0.876
O5	-1.278	-0.890
H6	-0.332	-1.229
H7	0.006	2.186
H8	2.172	0.936
H9	-2.148	0.922

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4339	1.3653	2.3574	2.3671	2.3555	1.0831	2.1787	2.1559
C2	1.4339		2.4108	1.2395	2.8015	2.2285	2.1948	1.1046	3.4224
C3	1.3653	2.4108		2.7835	1.3128	1.8553	2.1288	3.3938	1.0891
O4	2.3574	1.2395	2.7835		2.5597	1.6514	3.3166	2.0187	3.8725
O5	2.3671	2.8015	1.3128	2.5597		1.0057	3.3329	3.9035	2.0099
H6	2.3555	2.2285	1.8553	1.6514	1.0057		3.4318	3.3101	2.8159
H7	1.0831	2.1948	2.1288	3.3166	3.3329	3.4318		2.5008	2.4978
H8	2.1787	1.1046	3.3938	2.0187	3.9035	3.3101	2.5008		4.3206
H9	2.1559	3.4224	1.0891	3.8725	2.0099	2.8159	2.4978	4.3206

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.556	C1	C2	H8	117.659
C1	C3	O5	124.220	C1	C3	H9	122.497
C2	C1	C3	118.894	C2	C1	H7	120.747
C3	C1	H7	120.359	C3	O5	H6	105.546
O4	C2	H8	118.785	O5	C3	H9	113.282

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: PBE1PBE/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	-0.319
2	C	0.220
3	C	0.152
4	O	-0.501
5	O	-0.563
6	H	0.469
7	H	0.185
8	H	0.157
9	H	0.200

	x	y	z	Total
	-0.626	2.522	0.000	2.599
CHELPG
AIM
ESP

	x	y	z
x	7.688	0.290	0.000
y	0.290	6.061	0.000
z	0.000	0.000	2.375

<r²>	100.597
(<r²>)^1/2	10.030

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)