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	hartrees
Energy at 0K	-265.749084
Energy at 298.15K	-265.754247
HF Energy	-265.749084
Nuclear repulsion energy	165.585122

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3916	3550	166.31
2	A'	3369	3054	7.11
3	A'	3338	3026	10.45
4	A'	3140	2846	106.56
5	A'	1911	1733	280.63
6	A'	1755	1590	476.57
7	A'	1592	1443	45.92
8	A'	1534	1391	32.45
9	A'	1489	1349	88.35
10	A'	1372	1243	217.45
11	A'	1204	1091	33.30
12	A'	1020	924	86.58
13	A'	959	869	20.55
14	A'	530	481	24.49
15	A'	262	237	6.35
16	A"	1166	1057	8.09
17	A"	1128	1023	0.38
18	A"	858	777	1.84
19	A"	825	748	165.05
20	A"	423	383	3.67
21	A"	246	223	7.04

Atom	x (Å)	y (Å)
C1	0.000	1.073
C2	1.251	0.338
C3	-1.174	0.431
O4	1.328	-0.860
O5	-1.336	-0.866
H6	-0.480	-1.288
H7	0.015	2.143
H8	2.164	0.934
H9	-2.104	0.968

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4507	1.3377	2.3453	2.3545	2.4088	1.0700	2.1689	2.1069
C2	1.4507		2.4264	1.2005	2.8530	2.3748	2.1874	1.0906	3.4136
C3	1.3377	2.4264		2.8157	1.3076	1.8534	2.0838	3.3758	1.0739
O4	2.3453	1.2005	2.8157		2.6639	1.8587	3.2774	1.9789	3.8888
O5	2.3545	2.8530	1.3076	2.6639		0.9532	3.2982	3.9356	1.9884
H6	2.4088	2.3748	1.8534	1.8587	0.9532		3.4659	3.4538	2.7788
H7	1.0700	2.1874	2.0838	3.2774	3.2982	3.4659		2.4662	2.4232
H8	2.1689	1.0906	3.3758	1.9789	3.9356	3.4538	2.4662		4.2688
H9	2.1069	3.4136	1.0739	3.8888	1.9884	2.7788	2.4232	4.2688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.135	C1	C2	H8	116.465
C1	C3	O5	125.764	C1	C3	H9	121.385
C2	C1	C3	120.909	C2	C1	H7	119.632
C3	C1	H7	119.459	C3	O5	H6	109.122
O4	C2	H8	119.399	O5	C3	H9	112.851

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: HF/Def2TZVPP

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	-0.274
2	C	0.347
3	C	0.283
4	O	-0.489
5	O	-0.377
6	H	0.272
7	H	0.084
8	H	0.056
9	H	0.098

	x	y	z	Total
	-0.648	2.683	0.000	2.760
CHELPG
AIM
ESP

	x	y	z
x	7.807	0.361	0.000
y	0.361	6.276	0.000
z	0.000	0.000	3.845

<r²>	102.867
(<r²>)^1/2	10.142

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)