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	hartrees
Energy at 0K	-265.513269
Energy at 298.15K	-265.518501
Nuclear repulsion energy	163.977202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3833	3461	120.69
2	A'	3431	3098	11.59
3	A'	3404	3074	1.17
4	A'	3261	2945	79.63
5	A'	1850	1670	185.72
6	A'	1746	1577	480.99
7	A'	1596	1441	27.50
8	A'	1535	1386	28.84
9	A'	1496	1350	74.50
10	A'	1370	1237	196.12
11	A'	1200	1084	66.35
12	A'	1046	944	105.77
13	A'	962	869	17.19
14	A'	524	473	31.99
15	A'	277	250	5.80
16	A"	1171	1058	4.20
17	A"	1161	1048	12.71
18	A"	882	796	44.64
19	A"	838	756	290.28
20	A"	458	413	3.95
21	A"	258	233	7.19

Atom	x (Å)	y (Å)
C1	0.000	1.083
C2	1.256	0.370
C3	-1.178	0.437
O4	1.340	-0.861
O5	-1.342	-0.891
H6	-0.519	-1.390
H7	0.011	2.153
H8	2.162	0.960
H9	-2.114	0.954

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4444	1.3433	2.3616	2.3868	2.5272	1.0699	2.1659	2.1181
C2	1.4444		2.4345	1.2339	2.8873	2.4998	2.1749	1.0817	3.4203
C3	1.3433	2.4345		2.8328	1.3378	1.9419	2.0875	3.3807	1.0697
O4	2.3616	1.2339	2.8328		2.6821	1.9335	3.2944	1.9982	3.9022
O5	2.3868	2.8873	1.3378	2.6821		0.9619	3.3308	3.9628	1.9998
H6	2.5272	2.4998	1.9419	1.9335	0.9619		3.5825	3.5658	2.8348
H7	1.0699	2.1749	2.0875	3.2944	3.3308	3.5825		2.4602	2.4400
H8	2.1659	1.0817	3.3807	1.9982	3.9628	3.5658	2.4602		4.2765
H9	2.1181	3.4203	1.0697	3.9022	1.9998	2.8348	2.4400	4.2765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.515	C1	C2	H8	117.335
C1	C3	O5	125.805	C1	C3	H9	122.346
C2	C1	C3	121.642	C2	C1	H7	119.015
C3	C1	H7	119.343	C3	O5	H6	114.222
O4	C2	H8	119.150	O5	C3	H9	111.849

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: HF/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	0.345
3	C	0.308
4	O	-0.614
5	O	-0.748
6	H	0.486
7	H	0.212
8	H	0.182
9	H	0.232

	x	y	z	Total
	-0.371	3.421	0.000	3.441
CHELPG
AIM
ESP

	x	y	z
x	6.944	0.349	0.000
y	0.349	5.715	0.000
z	0.000	0.000	1.923

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: HF/6-31G

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)