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	hartrees
Energy at 0K	-265.741960
Energy at 298.15K	-265.747120
HF Energy	-265.741960
Nuclear repulsion energy	165.566341

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3898	3526	166.50
2	A'	3367	3046	6.53
3	A'	3337	3018	9.14
4	A'	3140	2840	101.93
5	A'	1907	1725	287.51
6	A'	1751	1584	473.69
7	A'	1590	1438	45.83
8	A'	1532	1386	32.40
9	A'	1486	1344	90.49
10	A'	1370	1239	214.95
11	A'	1203	1088	31.60
12	A'	1020	923	86.34
13	A'	957	866	19.88
14	A'	530	479	24.45
15	A'	260	235	6.31
16	A"	1169	1058	7.47
17	A"	1132	1024	0.45
18	A"	858	776	4.24
19	A"	828	749	157.25
20	A"	426	385	3.97
21	A"	246	223	6.99

Atom	x (Å)	y (Å)
C1	0.000	1.071
C2	1.254	0.340
C3	-1.176	0.430
O4	1.337	-0.858
O5	-1.344	-0.867
H6	-0.494	-1.299
H7	0.014	2.142
H8	2.165	0.942
H9	-2.104	0.970

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4519	1.3392	2.3475	2.3589	2.4210	1.0703	2.1686	2.1063
C2	1.4519		2.4314	1.2008	2.8651	2.3959	2.1873	1.0912	3.4167
C3	1.3392	2.4314		2.8237	1.3078	1.8582	2.0845	3.3792	1.0740
O4	2.3475	1.2008	2.8237		2.6816	1.8834	3.2785	1.9806	3.8965
O5	2.3589	2.8651	1.3078	2.6816		0.9538	3.3010	3.9476	1.9878
H6	2.4210	2.3959	1.8582	1.8834	0.9538		3.4776	3.4764	2.7820
H7	1.0703	2.1873	2.0845	3.2785	3.3010	3.4776		2.4628	2.4203
H8	2.1686	1.0912	3.3792	1.9806	3.9476	3.4764	2.4628		4.2686
H9	2.1063	3.4167	1.0740	3.8965	1.9878	2.7820	2.4203	4.2686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.218	C1	C2	H8	116.294
C1	C3	O5	126.036	C1	C3	H9	121.184
C2	C1	C3	121.128	C2	C1	H7	119.499
C3	C1	H7	119.373	C3	O5	H6	109.497
O4	C2	H8	119.488	O5	C3	H9	112.780

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: HF/daug-cc-pVTZ

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	0.616
2	C	-0.171
3	C	-0.640
4	O	-1.125
5	O	-0.611
6	H	-0.241
7	H	0.420
8	H	0.885
9	H	0.867

	x	y	z	Total
	-0.625	2.702	0.000	2.774
CHELPG
AIM
ESP

	x	y	z
x	8.201	0.288	0.000
y	0.288	6.665	0.000
z	0.000	0.000	4.403

<r²>	102.913
(<r²>)^1/2	10.145

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)