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	hartrees
Energy at 0K	-51.283316
Energy at 298.15K	-51.288380
Nuclear repulsion energy	88.292294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3226	3116	4.47
2	A'	3187	3077	3.88
3	A'	3127	3019	220.32
4	A'	3004	2901	126.43
5	A'	1692	1634	240.36
6	A'	1629	1573	291.47
7	A'	1461	1411	56.50
8	A'	1396	1348	50.91
9	A'	1375	1328	48.78
10	A'	1272	1228	155.90
11	A'	1100	1062	11.25
12	A'	1003	969	38.60
13	A'	871	842	9.18
14	A'	505	488	18.32
15	A'	266	257	7.55
16	A"	1024	989	29.51
17	A"	1005	971	13.12
18	A"	910	879	98.01
19	A"	796	769	51.26
20	A"	401	387	10.09
21	A"	290	280	5.32

Atom	x (Å)	y (Å)
C1	0.000	1.127
C2	1.249	0.369
C3	-1.203	0.424
O4	1.298	-0.887
O5	-1.293	-0.908
H6	-0.343	-1.245
H7	0.003	2.217
H8	2.203	0.944
H9	-2.180	0.924

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4611	1.3931	2.3961	2.4108	2.3967	1.0906	2.2103	2.1892
C2	1.4611		2.4528	1.2576	2.8453	2.2676	2.2290	1.1132	3.4739
C3	1.3931	2.4528		2.8236	1.3349	1.8778	2.1613	3.4450	1.0977
O4	2.3961	1.2576	2.8236		2.5910	1.6791	3.3639	2.0428	3.9212
O5	2.4108	2.8453	1.3349	2.5910		1.0086	3.3835	3.9561	2.0354
H6	2.3967	2.2676	1.8778	1.6791	1.0086		3.4800	3.3575	2.8429
H7	1.0906	2.2290	2.1613	3.3639	3.3835	3.4800		2.5415	2.5374
H8	2.2103	1.1132	3.4450	2.0428	3.9561	3.3575	2.5415		4.3826
H9	2.1892	3.4739	1.0977	3.9212	2.0354	2.8429	2.5374	4.3826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.431	C1	C2	H8	117.686
C1	C3	O5	124.181	C1	C3	H9	122.587
C2	C1	C3	118.473	C2	C1	H7	121.056
C3	C1	H7	120.471	C3	O5	H6	105.665
O4	C2	H8	118.884	O5	C3	H9	113.232

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: B3LYP/CEP-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	-0.013
2	C	-0.323
3	C	-0.337
4	O	-0.201
5	O	-0.280
6	H	0.418
7	H	0.316
8	H	0.187
9	H	0.234

	x	y	z	Total
	-0.619	2.867	0.000	2.934
CHELPG
AIM
ESP

	x	y	z
x	8.066	0.255	0.000
y	0.255	6.152	0.000
z	0.000	0.000	2.892

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)