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	hartrees
Energy at 0K	-266.031422
Energy at 298.15K	-266.036392
HF Energy	-265.505807
Nuclear repulsion energy	160.791717

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3354	3186	58.56
2	A'	3257	3095	19.11
3	A'	3232	3071	2.87
4	A'	3072	2918	93.99
5	A'	1656	1574	226.83
6	A'	1588	1509	97.47
7	A'	1473	1400	36.60
8	A'	1425	1354	11.25
9	A'	1411	1341	38.88
10	A'	1277	1213	138.01
11	A'	1101	1046	50.12
12	A'	977	928	97.24
13	A'	885	841	3.84
14	A'	490	466	20.67
15	A'	274	260	3.96
16	A"	1018	968	10.50
17	A"	959	911	32.75
18	A"	810	770	174.11
19	A"	764	726	34.71
20	A"	386	367	3.57
21	A"	254	241	2.96

Atom	x (Å)	y (Å)
C1	0.000	1.110
C2	1.268	0.390
C3	-1.202	0.449
O4	1.353	-0.890
O5	-1.350	-0.918
H6	-0.454	-1.357
H7	0.006	2.197
H8	2.196	0.980
H9	-2.164	0.955

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4578	1.3717	2.4142	2.4365	2.5077	1.0872	2.1999	2.1691
C2	1.4578		2.4705	1.2823	2.9266	2.4525	2.2037	1.1000	3.4773
C3	1.3717	2.4705		2.8847	1.3755	1.9543	2.1250	3.4393	1.0862
O4	2.4142	1.2823	2.8847		2.7036	1.8668	3.3675	2.0507	3.9709
O5	2.4365	2.9266	1.3755	2.7036		0.9973	3.3979	4.0224	2.0420
H6	2.5077	2.4525	1.9543	1.8668	0.9973		3.5831	3.5331	2.8745
H7	1.0872	2.2037	2.1250	3.3675	3.3979	3.5831		2.5051	2.5004
H8	2.1999	1.1000	3.4393	2.0507	4.0224	3.5331	2.5051		4.3596
H9	2.1691	3.4773	1.0862	3.9709	2.0420	2.8745	2.5004	4.3596

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.415	C1	C2	H8	117.971
C1	C3	O5	124.974	C1	C3	H9	123.470
C2	C1	C3	121.619	C2	C1	H7	119.251
C3	C1	H7	119.131	C3	O5	H6	109.873
O4	C2	H8	118.614	O5	C3	H9	111.556

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: MP2=FULL/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	-0.405
2	C	0.351
3	C	0.305
4	O	-0.642
5	O	-0.754
6	H	0.495
7	H	0.217
8	H	0.195
9	H	0.238

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: MP2=FULL/6-31G

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)