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	hartrees
Energy at 0K	-267.069507
Energy at 298.15K	-267.074603
Nuclear repulsion energy	165.604815

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3260	3118	1.46
2	A'	3209	3070	2.00
3	A'	3122	2986	252.22
4	A'	3020	2889	111.48
5	A'	1728	1653	224.98
6	A'	1643	1572	345.49
7	A'	1490	1425	39.42
8	A'	1408	1347	27.77
9	A'	1396	1335	73.05
10	A'	1294	1238	155.43
11	A'	1121	1072	7.63
12	A'	1023	979	39.23
13	A'	885	847	9.98
14	A'	511	489	18.26
15	A'	259	248	9.37
16	A"	1047	1002	21.29
17	A"	1022	977	22.06
18	A"	935	895	67.65
19	A"	786	752	43.91
20	A"	392	375	5.07
21	A"	288	276	4.40

Atom	x (Å)	y (Å)
C1	0.000	1.101
C2	1.230	0.365
C3	-1.183	0.420
O4	1.280	-0.875
O5	-1.277	-0.890
H6	-0.337	-1.235
H7	0.004	2.182
H8	2.173	0.936
H9	-2.147	0.924

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4329	1.3652	2.3545	2.3650	2.3598	1.0814	2.1789	2.1540
C2	1.4329		2.4138	1.2415	2.8032	2.2395	2.1915	1.1022	3.4224
C3	1.3652	2.4138		2.7836	1.3136	1.8591	2.1250	3.3956	1.0870
O4	2.3545	1.2415	2.7836		2.5570	1.6568	3.3129	2.0191	3.8706
O5	2.3650	2.8032	1.3136	2.5570		1.0010	3.3286	3.9029	2.0119
H6	2.3598	2.2395	1.8591	1.6568	1.0010		3.4341	3.3183	2.8171
H7	1.0814	2.1915	2.1250	3.3129	3.3286	3.4341		2.5009	2.4921
H8	2.1789	1.1022	3.3956	2.0191	3.9029	3.3183	2.5009		4.3195
H9	2.1540	3.4224	1.0870	3.8706	2.0119	2.8171	2.4921	4.3195

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.216	C1	C2	H8	117.933
C1	C3	O5	123.968	C1	C3	H9	122.495
C2	C1	C3	119.217	C2	C1	H7	120.652
C3	C1	H7	120.131	C3	O5	H6	106.084
O4	C2	H8	118.851	O5	C3	H9	113.537

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: B1B95/6-31+G**

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	-0.001
2	C	0.050
3	C	-0.013
4	O	-0.485
5	O	-0.432
6	H	0.418
7	H	0.160
8	H	0.136
9	H	0.166

	x	y	z	Total
	-0.668	2.752	0.000	2.832
CHELPG
AIM
ESP

	x	y	z
x	8.608	0.244	0.000
y	0.244	6.953	0.000
z	0.000	0.000	3.909

<r²>	101.073
(<r²>)^1/2	10.054

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)