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	hartrees
Energy at 0K	-264.599711
Energy at 298.15K	-264.604961
Nuclear repulsion energy	163.511028

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3403	3166	83.91
2	A'	3322	3091	3.89
3	A'	3278	3050	19.82
4	A'	3110	2894	90.96
5	A'	1751	1629	117.24
6	A'	1686	1568	273.49
7	A'	1524	1418	52.31
8	A'	1489	1386	63.98
9	A'	1479	1376	32.05
10	A'	1324	1232	128.35
11	A'	1136	1057	67.13
12	A'	989	921	101.46
13	A'	936	871	1.94
14	A'	521	485	20.36
15	A'	309	287	4.12
16	A"	1105	1028	12.21
17	A"	1080	1004	0.16
18	A"	914	850	221.71
19	A"	826	769	40.60
20	A"	445	414	9.48
21	A"	286	266	2.66

Atom	x (Å)	y (Å)
C1	0.000	1.109
C2	1.248	0.362
C3	-1.176	0.449
O4	1.307	-0.886
O5	-1.317	-0.901
H6	-0.411	-1.319
H7	0.024	2.186
H8	2.169	0.950
H9	-2.128	0.961

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4544	1.3490	2.3852	2.4028	2.4628	1.0773	2.1752	2.1330
C2	1.4544		2.4257	1.2494	2.8585	2.3616	2.1968	1.0933	3.4282
C3	1.3490	2.4257		2.8195	1.3570	1.9266	2.1115	3.3831	1.0803
O4	2.3852	1.2494	2.8195		2.6239	1.7718	3.3295	2.0286	3.8998
O5	2.4028	2.8585	1.3570	2.6239		0.9977	3.3655	3.9470	2.0303
H6	2.4628	2.3616	1.9266	1.7718	0.9977		3.5321	3.4362	2.8538
H7	1.0773	2.1968	2.1115	3.3295	3.3655	3.5321		2.4761	2.4762
H8	2.1752	1.0933	3.3831	2.0286	3.9470	3.4362	2.4761		4.2972
H9	2.1330	3.4282	1.0803	3.8998	2.0303	2.8538	2.4762	4.2972

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.636	C1	C2	H8	116.539
C1	C3	O5	125.242	C1	C3	H9	122.426
C2	C1	C3	119.783	C2	C1	H7	119.647
C3	C1	H7	120.571	C3	O5	H6	108.850
O4	C2	H8	119.825	O5	C3	H9	112.332

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: CID/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	-0.551
2	C	0.374
3	C	0.299
4	O	-0.615
5	O	-0.710
6	H	0.450
7	H	0.250
8	H	0.226
9	H	0.276

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: CID/3-21G*

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)