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	hartrees
Energy at 0K	-264.682475
Energy at 298.15K	-264.687642
HF Energy	-264.143344
Nuclear repulsion energy	162.068293

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3220	3121	0.22
2	A'	3202	3104	24.41
3	A'	3160	3062	62.30
4	A'	2998	2906	95.39
5	A'	1655	1604	199.64
6	A'	1615	1565	71.84
7	A'	1469	1424	52.96
8	A'	1431	1387	38.66
9	A'	1415	1371	65.07
10	A'	1279	1240	101.42
11	A'	1082	1049	48.16
12	A'	953	924	94.61
13	A'	901	873	0.24
14	A'	506	491	17.17
15	A'	310	300	3.02
16	A"	1047	1015	15.08
17	A"	1015	984	5.52
18	A"	916	888	187.37
19	A"	784	760	34.11
20	A"	427	414	9.44
21	A"	285	276	1.68

Atom	x (Å)	y (Å)
C1	0.000	1.122
C2	1.254	0.372
C3	-1.187	0.453
O4	1.311	-0.898
O5	-1.321	-0.915
H6	-0.388	-1.309
H7	0.023	2.207
H8	2.186	0.960
H9	-2.148	0.961

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4611	1.3623	2.4078	2.4273	2.4619	1.0851	2.1915	2.1543
C2	1.4611		2.4419	1.2708	2.8783	2.3502	2.2097	1.1019	3.4530
C3	1.3623	2.4419		2.8395	1.3739	1.9343	2.1304	3.4102	1.0880
O4	2.4078	1.2708	2.8395		2.6322	1.7488	3.3612	2.0534	3.9274
O5	2.4273	2.8783	1.3739	2.6322		1.0125	3.3981	3.9762	2.0504
H6	2.4619	2.3502	1.9343	1.7488	1.0125		3.5398	3.4316	2.8728
H7	1.0851	2.2097	2.1304	3.3612	3.3981	3.5398		2.4964	2.5027
H8	2.1915	1.1019	3.4102	2.0534	3.9762	3.4316	2.4964		4.3339
H9	2.1543	3.4530	1.0880	3.9274	2.0504	2.8728	2.5027	4.3339

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.468	C1	C2	H8	116.839
C1	C3	O5	125.028	C1	C3	H9	122.704
C2	C1	C3	119.697	C2	C1	H7	119.692
C3	C1	H7	120.611	C3	O5	H6	107.329
O4	C2	H8	119.693	O5	C3	H9	112.268

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: QCISD/3-21G

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	-0.544
2	C	0.362
3	C	0.287
4	O	-0.613
5	O	-0.702
6	H	0.451
7	H	0.251
8	H	0.231
9	H	0.276

<r²>	104.789
(<r²>)^1/2	10.237

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: QCISD/3-21G

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)