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	hartrees
Energy at 0K	-262.441655
Energy at 298.15K	-262.446748
HF Energy	-262.145198
Nuclear repulsion energy	163.121702

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3561	3165	8.18
2	A'	3476	3090	1.00
3	A'	3365	2991	20.46
4	A'	3037	2699	117.72
5	A'	1925	1711	140.62
6	A'	1755	1560	10.38
7	A'	1556	1383	25.77
8	A'	1503	1336	124.97
9	A'	1469	1306	5.56
10	A'	1339	1190	57.48
11	A'	1170	1040	8.07
12	A'	1052	935	52.77
13	A'	916	814	0.25
14	A'	580	516	8.04
15	A'	364	323	2.37
16	A"	1212	1078	86.86
17	A"	1033	918	3.68
18	A"	960	853	11.55
19	A"	795	707	7.61
20	A"	427	379	8.46
21	A"	340	302	0.49

Atom	x (Å)	y (Å)
C1	0.000	1.156
C2	1.246	0.361
C3	-1.192	0.450
O4	1.221	-0.932
O5	-1.245	-0.913
H6	-0.212	-1.149
H7	0.030	2.249
H8	2.227	0.898
H9	-2.178	0.955

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4774	1.3855	2.4184	2.4145	2.3145	1.0937	2.2417	2.1875
C2	1.4774		2.4393	1.2932	2.7975	2.0987	2.2454	1.1182	3.4748
C3	1.3855	2.4393		2.7806	1.3638	1.8754	2.1751	3.4481	1.1078
O4	2.4184	1.2932	2.7806		2.4659	1.4492	3.3965	2.0875	3.8876
O5	2.4145	2.7975	1.3638	2.4659		1.0597	3.4094	3.9154	2.0879
H6	2.3145	2.0987	1.8754	1.4492	1.0597		3.4067	3.1835	2.8796
H7	1.0937	2.2454	2.1751	3.3965	3.4094	3.4067		2.5793	2.5596
H8	2.2417	1.1182	3.4481	2.0875	3.9154	3.1835	2.5793		4.4054
H9	2.1875	3.4748	1.1078	3.8876	2.0879	2.8796	2.5596	4.4054

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.447	C1	C2	H8	118.807
C1	C3	O5	122.851	C1	C3	H9	122.252
C2	C1	C3	116.830	C2	C1	H7	120.966
C3	C1	H7	122.204	C3	O5	H6	100.650
O4	C2	H8	119.746	O5	C3	H9	114.897

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: MP2=FULL/STO-3G

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	-0.170
2	C	0.139
3	C	0.118
4	O	-0.265
5	O	-0.304
6	H	0.272
7	H	0.063
8	H	0.068
9	H	0.080

<r²>	100.439
(<r²>)^1/2	10.022

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: MP2=FULL/STO-3G

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)