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	hartrees
Energy at 0K	-266.882931
Energy at 298.15K	-266.888057
HF Energy	-266.635987
Nuclear repulsion energy	164.568137

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3269	3103	2.45
2	A'	3239	3074	1.84
3	A'	3174	3013	177.53
4	A'	3040	2886	118.13
5	A'	1723	1636	192.55
6	A'	1665	1581	255.82
7	A'	1502	1426	53.86
8	A'	1439	1366	57.62
9	A'	1427	1355	43.44
10	A'	1311	1244	146.11
11	A'	1132	1075	12.12
12	A'	1018	966	47.42
13	A'	901	855	6.98
14	A'	520	494	19.04
15	A'	300	285	5.87
16	A"	1048	995	12.29
17	A"	1003	952	25.23
18	A"	903	857	85.91
19	A"	785	745	37.58
20	A"	386	367	5.23
21	A"	289	275	4.46

Atom	x (Å)	y (Å)
C1	0.000	1.102
C2	1.237	0.367
C3	-1.187	0.426
O4	1.302	-0.877
O5	-1.299	-0.895
H6	-0.362	-1.249
H7	0.006	2.184
H8	2.174	0.948
H9	-2.148	0.931

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4389	1.3657	2.3690	2.3818	2.3784	1.0819	2.1796	2.1553
C2	1.4389		2.4246	1.2461	2.8325	2.2734	2.1944	1.1024	3.4323
C3	1.3657	2.4246		2.8092	1.3253	1.8668	2.1244	3.4011	1.0863
O4	2.3690	1.2461	2.8092		2.6007	1.7048	3.3240	2.0229	3.8955
O5	2.3818	2.8325	1.3253	2.6007		1.0015	3.3436	3.9314	2.0137
H6	2.3784	2.2734	1.8668	1.7048	1.0015		3.4523	3.3551	2.8184
H7	1.0819	2.1944	2.1244	3.3240	3.3436	3.4523		2.4955	2.4924
H8	2.1796	1.1024	3.4011	2.0229	3.9314	3.3551	2.4955		4.3226
H9	2.1553	3.4323	1.0863	3.8955	2.0137	2.8184	2.4924	4.3226

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.686	C1	C2	H8	117.502
C1	C3	O5	124.516	C1	C3	H9	122.625
C2	C1	C3	119.624	C2	C1	H7	120.379
C3	C1	H7	119.996	C3	O5	H6	105.859
O4	C2	H8	118.813	O5	C3	H9	112.859

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: B2PLYP/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	-0.330
2	C	0.280
3	C	0.209
4	O	-0.546
5	O	-0.623
6	H	0.488
7	H	0.175
8	H	0.152
9	H	0.195

	x	y	z
x	7.778	0.313	0.000
y	0.313	6.140	0.000
z	0.000	0.000	2.338

<r²>	102.035
(<r²>)^1/2	10.101

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)