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	hartrees
Energy at 0K	-265.963442
Energy at 298.15K	-265.968486
Nuclear repulsion energy	162.061765

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3625	3390	75.28
2	A'	3316	3101	10.55
3	A'	3290	3077	1.55
4	A'	3135	2932	84.07
5	A'	1757	1643	152.12
6	A'	1684	1575	324.45
7	A'	1518	1420	29.77
8	A'	1474	1378	31.27
9	A'	1455	1361	41.90
10	A'	1312	1227	149.30
11	A'	1139	1065	61.39
12	A'	1002	937	107.78
13	A'	914	855	10.83
14	A'	500	468	25.62
15	A'	273	255	4.52
16	A"	1071	1002	9.69
17	A"	1023	956	1.43
18	A"	804	752	88.50
19	A"	799	747	192.06
20	A"	411	384	3.29
21	A"	242	226	4.44

Atom	x (Å)	y (Å)
C1	0.000	1.096
C2	1.268	0.376
C3	-1.190	0.446
O4	1.352	-0.874
O5	-1.356	-0.906
H6	-0.499	-1.379
H7	0.013	2.177
H8	2.187	0.971
H9	-2.140	0.962

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4575	1.3556	2.3891	2.4173	2.5245	1.0816	2.1905	2.1444
C2	1.4575		2.4585	1.2532	2.9197	2.4903	2.1949	1.0948	3.4579
C3	1.3556	2.4585		2.8643	1.3620	1.9517	2.1078	3.4173	1.0815
O4	2.3891	1.2532	2.8643		2.7078	1.9184	3.3322	2.0250	3.9457
O5	2.4173	2.9197	1.3620	2.7078		0.9789	3.3730	4.0088	2.0261
H6	2.5245	2.4903	1.9517	1.9184	0.9789		3.5929	3.5686	2.8595
H7	1.0816	2.1949	2.1078	3.3322	3.3730	3.5929		2.4863	2.4723
H8	2.1905	1.0948	3.4173	2.0250	4.0088	3.5686	2.4863		4.3272
H9	2.1444	3.4579	1.0815	3.9457	2.0261	2.8595	2.4723	4.3272

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.436	C1	C2	H8	117.535
C1	C3	O5	125.619	C1	C3	H9	122.870
C2	C1	C3	121.797	C2	C1	H7	118.892
C3	C1	H7	119.311	C3	O5	H6	111.929
O4	C2	H8	119.028	O5	C3	H9	111.511

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: CID/6-31G

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	-0.403
2	C	0.348
3	C	0.303
4	O	-0.623
5	O	-0.753
6	H	0.489
7	H	0.215
8	H	0.188
9	H	0.235

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: CID/6-31G

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)