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	hartrees
Energy at 0K	-266.683011
Energy at 298.15K	-266.688175
HF Energy	-265.732246
Nuclear repulsion energy	165.657166

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3279	3113	0.62
2	A'	3222	3059	0.76
3	A'	3115	2958	209.71
4	A'	3039	2886	113.38
5	A'	1706	1620	203.15
6	A'	1660	1577	231.43
7	A'	1489	1414	53.41
8	A'	1421	1349	40.17
9	A'	1415	1344	40.16
10	A'	1297	1232	147.60
11	A'	1116	1059	11.50
12	A'	1016	964	52.97
13	A'	894	849	5.78
14	A'	520	494	18.11
15	A'	290	275	5.85
16	A"	1053	999	14.15
17	A"	1023	971	26.02
18	A"	946	898	43.59
19	A"	792	752	36.51
20	A"	394	374	5.62
21	A"	283	269	4.26

Atom	x (Å)	y (Å)
C1	0.000	1.103
C2	1.229	0.361
C3	-1.182	0.426
O4	1.277	-0.881
O5	-1.276	-0.890
H6	-0.328	-1.210
H7	0.007	2.180
H8	2.168	0.928
H9	-2.140	0.931

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4356	1.3622	2.3592	2.3663	2.3366	1.0768	2.1755	2.1468
C2	1.4356		2.4116	1.2422	2.7992	2.2115	2.1916	1.0978	3.4166
C3	1.3622	2.4116		2.7847	1.3194	1.8460	2.1186	3.3878	1.0829
O4	2.3592	1.2422	2.7847		2.5527	1.6384	3.3137	2.0164	3.8676
O5	2.3663	2.7992	1.3194	2.5527		1.0004	3.3269	3.8944	2.0158
H6	2.3366	2.2115	1.8460	1.6384	1.0004		3.4067	3.2870	2.8053
H7	1.0768	2.1916	2.1186	3.3137	3.3269	3.4067		2.4981	2.4833
H8	2.1755	1.0978	3.3878	2.0164	3.8944	3.2870	2.4981		4.3083
H9	2.1468	3.4166	1.0829	3.8676	2.0158	2.8053	2.4833	4.3083

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.374	C1	C2	H8	117.732
C1	C3	O5	123.867	C1	C3	H9	122.397
C2	C1	C3	119.057	C2	C1	H7	120.793
C3	C1	H7	120.150	C3	O5	H6	104.612
O4	C2	H8	118.895	O5	C3	H9	113.735

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: MP2/cc-pVTZ

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	-0.366
2	C	0.201
3	C	0.138
4	O	-0.439
5	O	-0.343
6	H	0.300
7	H	0.181
8	H	0.138
9	H	0.189

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: MP2/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)