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	hartrees
Energy at 0K	-266.427000
Energy at 298.15K	-266.432039
HF Energy	-265.640149
Nuclear repulsion energy	163.997033

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3520	3314	116.48
2	A'	3300	3106	4.71
3	A'	3259	3068	17.11
4	A'	3070	2890	109.48
5	A'	1759	1656	171.45
6	A'	1683	1584	294.12
7	A'	1509	1420	47.53
8	A'	1449	1364	69.47
9	A'	1444	1359	10.47
10	A'	1304	1228	145.62
11	A'	1135	1069	22.77
12	A'	1005	946	75.38
13	A'	899	846	10.04
14	A'	507	478	20.35
15	A'	274	258	4.31
16	A"	1054	992	9.10
17	A"	992	934	11.32
18	A"	863	813	101.90
19	A"	777	731	45.40
20	A"	377	355	5.38
21	A"	261	245	4.53

Atom	x (Å)	y (Å)
C1	0.000	1.099
C2	1.250	0.362
C3	-1.185	0.433
O4	1.317	-0.878
O5	-1.321	-0.894
H6	-0.411	-1.267
H7	0.010	2.178
H8	2.180	0.949
H9	-2.138	0.950

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4507	1.3592	2.3752	2.3913	2.4011	1.0792	2.1847	2.1429
C2	1.4507		2.4356	1.2414	2.8609	2.3257	2.1986	1.0996	3.4378
C3	1.3592	2.4356		2.8248	1.3348	1.8682	2.1149	3.4038	1.0835
O4	2.3752	1.2414	2.8248		2.6379	1.7711	3.3234	2.0196	3.9082
O5	2.3913	2.8609	1.3348	2.6379		0.9832	3.3485	3.9559	2.0169
H6	2.4011	2.3257	1.8682	1.7711	0.9832		3.4705	3.4084	2.8097
H7	1.0792	2.1986	2.1149	3.3234	3.3485	3.4705		2.4934	2.4745
H8	2.1847	1.0996	3.4038	2.0196	3.9559	3.4084	2.4934		4.3172
H9	2.1429	3.4378	1.0835	3.9082	2.0169	2.8097	2.4745	4.3172

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.654	C1	C2	H8	117.222
C1	C3	O5	125.154	C1	C3	H9	122.228
C2	C1	C3	120.146	C2	C1	H7	119.984
C3	C1	H7	119.869	C3	O5	H6	106.415
O4	C2	H8	119.124	O5	C3	H9	112.618

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: QCISD/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	-0.399
2	C	0.412
3	C	0.335
4	O	-0.620
5	O	-0.619
6	H	0.423
7	H	0.161
8	H	0.132
9	H	0.175

<r²>	103.144
(<r²>)^1/2	10.156

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: QCISD/6-31G**

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)