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	hartrees
Energy at 0K	-265.631807
Energy at 298.15K	-265.636995
HF Energy	-265.631807
Nuclear repulsion energy	165.098811

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3882	3488	153.12
2	A'	3413	3066	15.99
3	A'	3391	3047	8.72
4	A'	3207	2882	119.29
5	A'	1943	1746	253.93
6	A'	1785	1604	502.54
7	A'	1608	1445	50.13
8	A'	1548	1391	33.51
9	A'	1515	1361	79.35
10	A'	1388	1247	211.02
11	A'	1216	1093	33.04
12	A'	1038	932	85.10
13	A'	962	865	21.22
14	A'	532	478	27.25
15	A'	280	252	5.47
16	A"	1173	1054	10.71
17	A"	1131	1016	3.79
18	A"	865	778	5.75
19	A"	826	742	210.92
20	A"	426	382	4.92
21	A"	255	229	7.55

Atom	x (Å)	y (Å)
C1	0.000	1.075
C2	1.256	0.345
C3	-1.176	0.429
O4	1.341	-0.859
O5	-1.349	-0.872
H6	-0.492	-1.305
H7	0.013	2.148
H8	2.167	0.946
H9	-2.109	0.963

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4531	1.3421	2.3538	2.3686	2.4306	1.0727	2.1704	2.1122
C2	1.4531		2.4340	1.2066	2.8748	2.4035	2.1901	1.0909	3.4217
C3	1.3421	2.4340		2.8283	1.3127	1.8647	2.0900	3.3826	1.0747
O4	2.3538	1.2066	2.8283		2.6899	1.8867	3.2871	1.9842	3.9022
O5	2.3686	2.8748	1.3127	2.6899		0.9600	3.3127	3.9572	1.9866
H6	2.4306	2.4035	1.8647	1.8867	0.9600		3.4896	3.4831	2.7859
H7	1.0727	2.1901	2.0900	3.2871	3.3127	3.4896		2.4663	2.4306
H8	2.1704	1.0909	3.3826	1.9842	3.9572	3.4831	2.4663		4.2759
H9	2.1122	3.4217	1.0747	3.9022	1.9866	2.7859	2.4306	4.2759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.238	C1	C2	H8	116.391
C1	C3	O5	126.299	C1	C3	H9	121.454
C2	C1	C3	121.049	C2	C1	H7	119.482
C3	C1	H7	119.469	C3	O5	H6	109.283
O4	C2	H8	119.370	O5	C3	H9	112.247

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	-0.450
2	C	0.350
3	C	0.265
4	O	-0.580
5	O	-0.701
6	H	0.519
7	H	0.210
8	H	0.166
9	H	0.221

	x	y	z	Total
	-0.584	2.779	0.000	2.840
CHELPG
AIM
ESP

	x	y	z
x	7.086	0.393	0.000
y	0.393	5.631	0.000
z	0.000	0.000	2.295

<r²>	103.126
(<r²>)^1/2	10.155

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)