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	hartrees
Energy at 0K	-266.977922
Energy at 298.15K	-266.983135
HF Energy	-266.977922
Nuclear repulsion energy	166.462806

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	3118	1.45
2	A'	3178	3054	0.72
3	A'	3024	2907	211.39
4	A'	2986	2870	191.15
5	A'	1725	1658	205.40
6	A'	1659	1594	298.70
7	A'	1493	1435	54.09
8	A'	1417	1361	42.84
9	A'	1402	1348	65.54
10	A'	1301	1251	144.67
11	A'	1121	1077	6.17
12	A'	1025	985	38.00
13	A'	901	866	7.38
14	A'	530	509	17.81
15	A'	300	288	9.42
16	A"	1058	1017	30.25
17	A"	1034	994	18.73
18	A"	973	935	38.04
19	A"	790	759	35.47
20	A"	396	381	6.53
21	A"	297	286	4.39

Atom	x (Å)	y (Å)
C1	0.000	1.100
C2	1.221	0.358
C3	-1.179	0.420
O4	1.267	-0.876
O5	-1.264	-0.885
H6	-0.314	-1.212
H7	0.009	2.179
H8	2.165	0.926
H9	-2.141	0.925

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4286	1.3605	2.3468	2.3526	2.3330	1.0793	2.1724	2.1480
C2	1.4286		2.4005	1.2344	2.7782	2.1959	2.1874	1.1022	3.4094
C3	1.3605	2.4005		2.7680	1.3077	1.8472	2.1223	3.3822	1.0864
O4	2.3468	1.2344	2.7680		2.5311	1.6168	3.3035	2.0131	3.8545
O5	2.3526	2.7782	1.3077	2.5311		1.0046	3.3175	3.8780	2.0107
H6	2.3330	2.1959	1.8472	1.6168	1.0046		3.4065	3.2742	2.8113
H7	1.0793	2.1874	2.1223	3.3035	3.3175	3.4065		2.4939	2.4891
H8	2.1724	1.1022	3.3822	2.0131	3.8780	3.2742	2.4939		4.3064
H9	2.1480	3.4094	1.0864	3.8545	2.0107	2.8113	2.4891	4.3064

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.423	C1	C2	H8	117.699
C1	C3	O5	123.692	C1	C3	H9	122.373
C2	C1	C3	118.766	C2	C1	H7	120.790
C3	C1	H7	120.445	C3	O5	H6	105.293
O4	C2	H8	118.877	O5	C3	H9	113.934

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: HSEh1PBE/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	-0.276
2	C	0.131
3	C	0.093
4	O	-0.328
5	O	-0.238
6	H	0.242
7	H	0.137
8	H	0.095
9	H	0.145

	x	y	z	Total
	-0.635	2.499	0.000	2.578
CHELPG
AIM
ESP

	x	y	z
x	8.388	0.258	0.000
y	0.258	6.659	0.000
z	0.000	0.000	3.549

<r²>	99.785
(<r²>)^1/2	9.989

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)