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	hartrees
Energy at 0K	-266.553537
Energy at 298.15K	-266.558673
HF Energy	-265.658312
Nuclear repulsion energy	165.424663

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3301	3118	0.38
2	A'	3247	3066	35.48
3	A'	3197	3020	156.28
4	A'	3046	2877	96.66
5	A'	1722	1627	161.60
6	A'	1672	1579	256.31
7	A'	1489	1406	51.46
8	A'	1437	1357	55.33
9	A'	1425	1346	15.82
10	A'	1305	1233	136.09
11	A'	1120	1058	11.99
12	A'	1016	959	52.33
13	A'	895	845	6.46
14	A'	516	488	17.50
15	A'	288	272	5.31
16	A"	1061	1002	9.36
17	A"	1015	959	18.81
18	A"	923	872	61.85
19	A"	794	750	31.37
20	A"	389	367	4.42
21	A"	283	268	4.00

Atom	x (Å)	y (Å)
C1	0.000	1.103
C2	1.231	0.360
C3	-1.180	0.425
O4	1.285	-0.879
O5	-1.284	-0.890
H6	-0.345	-1.221
H7	0.006	2.182
H8	2.171	0.934
H9	-2.142	0.930

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4381	1.3616	2.3624	2.3715	2.3500	1.0790	2.1777	2.1488
C2	1.4381		2.4123	1.2401	2.8087	2.2325	2.1957	1.1016	3.4206
C3	1.3616	2.4123		2.7889	1.3191	1.8456	2.1208	3.3900	1.0860
O4	2.3624	1.2401	2.7889		2.5692	1.6657	3.3176	2.0180	3.8749
O5	2.3715	2.8087	1.3191	2.5692		0.9955	3.3327	3.9074	2.0121
H6	2.3500	2.2325	1.8456	1.6657	0.9955		3.4215	3.3131	2.8026
H7	1.0790	2.1957	2.1208	3.3176	3.3327	3.4215		2.4989	2.4865
H8	2.1777	1.1016	3.3900	2.0180	3.9074	3.3131	2.4989		4.3129
H9	2.1488	3.4206	1.0860	3.8749	2.0121	2.8026	2.4865	4.3129

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.628	C1	C2	H8	117.452
C1	C3	O5	124.409	C1	C3	H9	122.377
C2	C1	C3	118.971	C2	C1	H7	120.796
C3	C1	H7	120.232	C3	O5	H6	104.894
O4	C2	H8	118.919	O5	C3	H9	113.214

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: MP2/6-31G(2df,p)

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	-0.417
2	C	0.289
3	C	0.257
4	O	-0.528
5	O	-0.521
6	H	0.428
7	H	0.161
8	H	0.148
9	H	0.184

<r²>	100.905
(<r²>)^1/2	10.045

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)