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	hartrees
Energy at 0K	-265.675143
Energy at 298.15K	-265.680363
Nuclear repulsion energy	166.277072

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	3142	0.12
2	A'	3116	3052	15.24
3	A'	3055	2993	38.87
4	A'	1919	1880	214.27
5	A'	1643	1609	454.59
6	A'	1598	1566	84.83
7	A'	1470	1440	15.02
8	A'	1340	1313	62.63
9	A'	1305	1279	53.99
10	A'	1099	1076	1.86
11	A'	1062	1040	2.13
12	A'	974	955	24.76
13	A'	800	784	44.18
14	A'	546	535	16.92
15	A'	305	299	50.30
16	A"	1199	1174	161.84
17	A"	1001	980	0.03
18	A"	965	945	4.77
19	A"	788	772	33.91
20	A"	406	397	11.23
21	A"	364	357	1.44

Atom	x (Å)	y (Å)
C1	0.000	1.130
C2	1.198	0.394
C3	-1.187	0.411
O4	1.200	-0.899
O5	-1.197	-0.903
H6	-0.099	-1.210
H7	0.003	2.219
H8	2.176	0.903
H9	-2.173	0.893

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4053	1.3870	2.3570	2.3588	2.3414	1.0898	2.1882	2.1861
C2	1.4053		2.3844	1.2935	2.7233	2.0627	2.1814	1.1028	3.4076
C3	1.3870	2.3844		2.7228	1.3147	1.9523	2.1640	3.3987	1.0979
O4	2.3570	1.2935	2.7228		2.3966	1.3355	3.3404	2.0493	3.8198
O5	2.3588	2.7233	1.3147	2.3966		1.1397	3.3449	3.8260	2.0445
H6	2.3414	2.0627	1.9523	1.3355	1.1397		3.4306	3.1047	2.9538
H7	1.0898	2.1814	2.1640	3.3404	3.3449	3.4306		2.5414	2.5483
H8	2.1882	1.1028	3.3987	2.0493	3.8260	3.1047	2.5414		4.3497
H9	2.1861	3.4076	1.0979	3.8198	2.0445	2.9538	2.5483	4.3497

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.646	C1	C2	H8	121.017
C1	C3	O5	121.614	C1	C3	H9	122.808
C2	C1	C3	117.279	C2	C1	H7	121.403
C3	C1	H7	121.317	C3	O5	H6	105.169
O4	C2	H8	117.337	O5	C3	H9	115.579

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: LSDA/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	-0.172
2	C	0.093
3	C	0.081
4	O	-0.480
5	O	-0.495
6	H	0.418
7	H	0.175
8	H	0.182
9	H	0.197

	x	y	z	Total
	-0.200	3.058	0.000	3.064
CHELPG
AIM
ESP

	x	y	z
x	7.686	0.100	0.000
y	0.100	6.240	0.000
z	0.000	0.000	2.093

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: LSDA/6-31G

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)