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	hartrees
Energy at 0K	-266.055924
Energy at 298.15K	-266.060790
HF Energy	-265.551032
Nuclear repulsion energy	159.532414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3384	3267	66.38
2	A'	3252	3139	22.41
3	A'	3222	3110	2.38
4	A'	3068	2961	91.49
5	A'	1621	1565	257.70
6	A'	1548	1494	99.49
7	A'	1446	1396	44.80
8	A'	1388	1339	12.59
9	A'	1383	1335	40.53
10	A'	1239	1196	146.73
11	A'	1072	1035	56.12
12	A'	944	911	95.75
13	A'	865	835	5.23
14	A'	477	460	21.39
15	A'	253	245	3.96
16	A"	959	926	11.55
17	A"	914	882	50.55
18	A"	804	776	196.09
19	A"	750	724	16.33
20	A"	390	376	3.25
21	A"	247	239	3.61

Atom	x (Å)	y (Å)
C1	0.000	1.120
C2	1.282	0.392
C3	-1.214	0.452
O4	1.360	-0.897
O5	-1.358	-0.925
H6	-0.464	-1.373
H7	0.006	2.211
H8	2.211	0.990
H9	-2.180	0.958

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4748	1.3860	2.4329	2.4556	2.5363	1.0907	2.2153	2.1862
C2	1.4748		2.4976	1.2912	2.9509	2.4830	2.2222	1.1046	3.5085
C3	1.3860	2.4976		2.9069	1.3854	1.9740	2.1406	3.4678	1.0900
O4	2.4329	1.2912	2.9069		2.7185	1.8852	3.3901	2.0696	3.9969
O5	2.4556	2.9509	1.3854	2.7185		1.0002	3.4203	4.0508	2.0551
H6	2.5363	2.4830	1.9740	1.8852	1.0002		3.6149	3.5693	2.8950
H7	1.0907	2.2222	2.1406	3.3901	3.4203	3.6149		2.5210	2.5198
H8	2.2153	1.1046	3.4678	2.0696	4.0508	3.5693	2.5210		4.3917
H9	2.1862	3.5085	1.0900	3.9969	2.0551	2.8950	2.5198	4.3917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.052	C1	C2	H8	117.654
C1	C3	O5	124.757	C1	C3	H9	123.556
C2	C1	C3	121.600	C2	C1	H7	119.278
C3	C1	H7	119.122	C3	O5	H6	110.642
O4	C2	H8	119.294	O5	C3	H9	111.687

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: MP2/SDD

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	-0.354
2	C	0.178
3	C	0.159
4	O	-0.497
5	O	-0.615
6	H	0.487
7	H	0.219
8	H	0.187
9	H	0.236

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: MP2/SDD

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)