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	hartrees
Energy at 0K	-264.682475
Energy at 298.15K	-264.687631
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	3095	0.22
2	A'	3202	3078	24.41
3	A'	3160	3037	62.30
4	A'	2998	2882	95.39
5	A'	1655	1591	199.64
6	A'	1615	1552	71.84
7	A'	1469	1412	52.96
8	A'	1431	1376	38.66
9	A'	1415	1359	65.07
10	A'	1279	1229	101.42
11	A'	1082	1040	48.16
12	A'	953	916	94.61
13	A'	901	866	0.24
14	A'	506	487	17.17
15	A'	310	298	3.02
16	A"	1047	1007	15.08
17	A"	1015	976	5.52
18	A"	916	881	187.37
19	A"	784	754	34.11
20	A"	427	411	9.44
21	A"	285	274	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>	0.000
(<r²>)^1/2	0.000

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)