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	hartrees
Energy at 0K	-267.098024
Energy at 298.15K	-267.103116
HF Energy	-267.098024
Nuclear repulsion energy	165.141316

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3126	3.77
2	A'	3112	3068	7.82
3	A'	2924	2882	80.21
4	A'	2781	2741	341.62
5	A'	1641	1617	236.74
6	A'	1602	1579	174.64
7	A'	1449	1428	53.80
8	A'	1373	1354	15.31
9	A'	1351	1332	79.72
10	A'	1271	1253	142.84
11	A'	1092	1076	8.20
12	A'	994	980	31.87
13	A'	878	866	5.34
14	A'	525	517	14.75
15	A'	272	268	12.10
16	A"	1043	1028	81.70
17	A"	986	972	1.50
18	A"	907	894	10.72
19	A"	765	754	33.45
20	A"	376	370	4.70
21	A"	298	294	3.79

Atom	x (Å)	y (Å)
C1	0.000	1.107
C2	1.228	0.369
C3	-1.189	0.422
O4	1.277	-0.881
O5	-1.271	-0.896
H6	-0.303	-1.219
H7	0.007	2.191
H8	2.176	0.939
H9	-2.158	0.922

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4329	1.3723	2.3624	2.3724	2.3451	1.0841	2.1828	2.1657
C2	1.4329		2.4183	1.2508	2.8016	2.2057	2.1935	1.1062	3.4312
C3	1.3723	2.4183		2.7892	1.3210	1.8650	2.1352	3.4052	1.0901
O4	2.3624	1.2508	2.7892		2.5480	1.6153	3.3239	2.0302	3.8793
O5	2.3724	2.8016	1.3210	2.5480		1.0206	3.3413	3.9057	2.0234
H6	2.3451	2.2057	1.8650	1.6153	1.0206		3.4236	3.2867	2.8330
H7	1.0841	2.1935	2.1352	3.3239	3.3413	3.4236		2.5047	2.5090
H8	2.1828	1.1062	3.4052	2.0302	3.9057	3.2867	2.5047		4.3343
H9	2.1657	3.4312	1.0901	3.8793	2.0234	2.8330	2.5090	4.3343

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.207	C1	C2	H8	117.987
C1	C3	O5	123.476	C1	C3	H9	122.756
C2	C1	C3	119.086	C2	C1	H7	120.625
C3	C1	H7	120.289	C3	O5	H6	104.861
O4	C2	H8	118.806	O5	C3	H9	113.768

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: B97D3/TZVP

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	-0.135
2	C	0.095
3	C	0.021
4	O	-0.350
5	O	-0.221
6	H	0.276
7	H	0.128
8	H	0.074
9	H	0.112

	x	y	z	Total
	-0.684	2.626	0.000	2.713
CHELPG
AIM
ESP

	x	y	z
x	8.662	0.263	0.000
y	0.263	6.964	0.000
z	0.000	0.000	3.699

<r²>	101.238
(<r²>)^1/2	10.062

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)