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	hartrees
Energy at 0K	-266.568748
Energy at 298.15K	-266.573802
HF Energy	-265.689834
Nuclear repulsion energy	164.112076

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3463	3279	105.46
2	A'	3270	3097	2.99
3	A'	3228	3057	16.36
4	A'	3030	2869	114.42
5	A'	1726	1635	176.25
6	A'	1671	1582	289.97
7	A'	1492	1413	46.85
8	A'	1443	1366	64.24
9	A'	1427	1352	11.49
10	A'	1306	1237	172.18
11	A'	1129	1069	18.25
12	A'	999	946	63.34
13	A'	900	852	8.89
14	A'	506	479	19.70
15	A'	289	274	4.73
16	A"	1042	987	10.91
17	A"	989	937	24.62
18	A"	849	804	86.00
19	A"	777	736	62.21
20	A"	376	356	4.12
21	A"	263	249	5.21

Atom	x (Å)	y (Å)
C1	0.000	1.094
C2	1.249	0.363
C3	-1.188	0.426
O4	1.327	-0.871
O5	-1.325	-0.891
H6	-0.421	-1.273
H7	0.002	2.177
H8	2.180	0.955
H9	-2.144	0.943

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4473	1.3631	2.3715	2.3866	2.4044	1.0823	2.1848	2.1493
C2	1.4473		2.4377	1.2367	2.8628	2.3377	2.2008	1.1039	3.4420
C3	1.3631	2.4377		2.8297	1.3238	1.8638	2.1171	3.4097	1.0867
O4	2.3715	1.2367	2.8297		2.6516	1.7935	3.3233	2.0161	3.9162
O5	2.3866	2.8628	1.3238	2.6516		0.9811	3.3422	3.9615	2.0082
H6	2.4044	2.3377	1.8638	1.7935	0.9811		3.4754	3.4252	2.8065
H7	1.0823	2.2008	2.1171	3.3233	3.3422	3.4754		2.4972	2.4757
H8	2.1848	1.1039	3.4097	2.0161	3.9615	3.4252	2.4972		4.3243
H9	2.1493	3.4420	1.0867	3.9162	2.0082	2.8065	2.4757	4.3243

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.969	C1	C2	H8	117.196
C1	C3	O5	125.295	C1	C3	H9	122.239
C2	C1	C3	120.280	C2	C1	H7	120.234
C3	C1	H7	119.486	C3	O5	H6	106.988
O4	C2	H8	118.835	O5	C3	H9	112.466

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: MP2=FULL/6-311G*

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	-0.560
2	C	0.273
3	C	0.243
4	O	-0.517
5	O	-0.612
6	H	0.485
7	H	0.228
8	H	0.205
9	H	0.256

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)