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	hartrees
Energy at 0K	-267.045041
Energy at 298.15K	-267.050199
Nuclear repulsion energy	165.315028

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3254	3113	2.55
2	A'	3203	3064	2.52
3	A'	3053	2921	177.39
4	A'	3009	2878	181.14
5	A'	1736	1661	185.22
6	A'	1670	1598	300.53
7	A'	1499	1434	50.99
8	A'	1434	1372	62.15
9	A'	1416	1355	43.62
10	A'	1311	1254	142.17
11	A'	1128	1079	7.20
12	A'	1025	981	36.27
13	A'	898	859	8.02
14	A'	526	503	18.24
15	A'	300	287	7.88
16	A"	1048	1003	22.55
17	A"	1018	974	29.39
18	A"	935	895	70.61
19	A"	786	752	35.28
20	A"	390	373	6.25
21	A"	300	287	4.55

Atom	x (Å)	y (Å)
C1	0.000	1.104
C2	1.230	0.364
C3	-1.185	0.421
O4	1.285	-0.878
O5	-1.281	-0.891
H6	-0.331	-1.230
H7	0.006	2.187
H8	2.174	0.937
H9	-2.151	0.923

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4352	1.3673	2.3615	2.3705	2.3576	1.0835	2.1807	2.1590
C2	1.4352		2.4150	1.2425	2.8063	2.2310	2.1962	1.1052	3.4271
C3	1.3673	2.4150		2.7900	1.3157	1.8589	2.1300	3.3984	1.0893
O4	2.3615	1.2425	2.7900		2.5651	1.6539	3.3210	2.0213	3.8793
O5	2.3705	2.8063	1.3157	2.5651		1.0081	3.3363	3.9088	2.0123
H6	2.3576	2.2310	1.8589	1.6539	1.0081		3.4342	3.3131	2.8196
H7	1.0835	2.1962	2.1300	3.3210	3.3363	3.4342		2.5029	2.5005
H8	2.1807	1.1052	3.3984	2.0213	3.9088	3.3131	2.5029		4.3258
H9	2.1590	3.4271	1.0893	3.8793	2.0123	2.8196	2.5005	4.3258

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.578	C1	C2	H8	117.687
C1	C3	O5	124.135	C1	C3	H9	122.608
C2	C1	C3	118.998	C2	C1	H7	120.732
C3	C1	H7	120.269	C3	O5	H6	105.490
O4	C2	H8	118.735	O5	C3	H9	113.257

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: B3PW91/6-31G*

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	-0.301
2	C	0.218
3	C	0.149
4	O	-0.500
5	O	-0.559
6	H	0.465
7	H	0.178
8	H	0.153
9	H	0.196

	x	y	z	Total
	-0.636	2.530	0.000	2.608
CHELPG
AIM
ESP

	x	y	z
x	7.747	0.286	0.000
y	0.286	6.103	0.000
z	0.000	0.000	2.377

<r²>	100.851
(<r²>)^1/2	10.042

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)