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	hartrees
Energy at 0K	-267.104812
Energy at 298.15K	-267.110014
Nuclear repulsion energy	166.549073

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3265	3117	1.32
2	A'	3189	3044	2.10
3	A'	3017	2880	64.27
4	A'	2989	2854	331.10
5	A'	1740	1661	176.08
6	A'	1673	1597	297.59
7	A'	1495	1427	53.50
8	A'	1425	1361	48.85
9	A'	1411	1347	56.14
10	A'	1310	1251	128.14
11	A'	1123	1073	5.27
12	A'	1029	983	34.17
13	A'	900	859	7.08
14	A'	532	508	17.23
15	A'	293	280	9.23
16	A"	1067	1019	31.37
17	A"	1040	993	23.60
18	A"	975	930	33.05
19	A"	789	754	28.11
20	A"	392	375	6.48
21	A"	304	290	4.21

Atom	x (Å)	y (Å)
C1	0.000	1.105
C2	1.219	0.357
C3	-1.178	0.419
O4	1.261	-0.878
O5	-1.258	-0.885
H6	-0.303	-1.202
H7	0.010	2.185
H8	2.167	0.922
H9	-2.144	0.919

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4305	1.3630	2.3491	2.3542	2.3269	1.0800	2.1750	2.1524
C2	1.4305		2.3981	1.2351	2.7713	2.1793	2.1920	1.1036	3.4103
C3	1.3630	2.3981		2.7616	1.3065	1.8422	2.1279	3.3828	1.0880
O4	2.3491	1.2351	2.7616		2.5185	1.5970	3.3079	2.0151	3.8496
O5	2.3542	2.7713	1.3065	2.5185		1.0061	3.3212	3.8727	2.0098
H6	2.3269	2.1793	1.8422	1.5970	1.0061		3.4015	3.2582	2.8087
H7	1.0800	2.1920	2.1279	3.3079	3.3212	3.4015		2.5001	2.4984
H8	2.1750	1.1036	3.3828	2.0151	3.8727	3.2582	2.5001		4.3117
H9	2.1524	3.4103	1.0880	3.8496	2.0098	2.8087	2.4984	4.3117

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.428	C1	C2	H8	117.676
C1	C3	O5	123.726	C1	C3	H9	122.443
C2	C1	C3	118.267	C2	C1	H7	121.016
C3	C1	H7	120.717	C3	O5	H6	104.863
O4	C2	H8	118.896	O5	C3	H9	113.831

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.328
2	C	0.152
3	C	0.135
4	O	-0.393
5	O	-0.369
6	H	0.368
7	H	0.143
8	H	0.128
9	H	0.164

	x	y	z	Total
	-0.578	2.436	0.000	2.504
CHELPG
AIM
ESP

	x	y	z
x	7.941	0.239	0.000
y	0.239	6.211	0.000
z	0.000	0.000	2.973

<r²>	99.169
(<r²>)^1/2	9.958

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)