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	hartrees
Energy at 0K	-266.444547
Energy at 298.15K	-266.449519
HF Energy	-265.648984
Nuclear repulsion energy	163.673066

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3521	3329	129.44
2	A'	3293	3113	4.98
3	A'	3262	3084	11.21
4	A'	3080	2911	93.35
5	A'	1737	1642	207.69
6	A'	1657	1567	315.47
7	A'	1501	1419	41.39
8	A'	1435	1357	26.43
9	A'	1418	1340	61.69
10	A'	1294	1223	158.73
11	A'	1129	1067	26.20
12	A'	999	944	80.24
13	A'	893	844	10.22
14	A'	501	473	20.13
15	A'	265	250	4.77
16	A"	1045	988	7.00
17	A"	983	930	18.37
18	A"	832	786	75.66
19	A"	756	715	68.53
20	A"	372	352	5.88
21	A"	244	230	5.28

Atom	x (Å)	y (Å)
C1	0.000	1.098
C2	1.253	0.366
C3	-1.188	0.433
O4	1.323	-0.876
O5	-1.325	-0.897
H6	-0.420	-1.282
H7	0.008	2.178
H8	2.183	0.952
H9	-2.140	0.950

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4513	1.3615	2.3759	2.3944	2.4160	1.0800	2.1875	2.1451
C2	1.4513		2.4428	1.2441	2.8714	2.3487	2.1982	1.0986	3.4435
C3	1.3615	2.4428		2.8320	1.3369	1.8791	2.1152	3.4108	1.0831
O4	2.3759	1.2441	2.8320		2.6483	1.7896	3.3246	2.0203	3.9151
O5	2.3944	2.8714	1.3369	2.6483		0.9836	3.3509	3.9654	2.0187
H6	2.4160	2.3487	1.8791	1.7896	0.9836		3.4856	3.4300	2.8178
H7	1.0800	2.1982	2.1152	3.3246	3.3509	3.4856		2.4960	2.4740
H8	2.1875	1.0986	3.4108	2.0203	3.9654	3.4300	2.4960		4.3228
H9	2.1451	3.4435	1.0831	3.9151	2.0187	2.8178	2.4740	4.3228

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.459	C1	C2	H8	117.496
C1	C3	O5	125.086	C1	C3	H9	122.275
C2	C1	C3	120.530	C2	C1	H7	119.834
C3	C1	H7	119.636	C3	O5	H6	107.165
O4	C2	H8	119.045	O5	C3	H9	112.639

All results from a given calculation for C₃H₄O₂ (propenalol)

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

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	-0.339
2	C	0.343
3	C	0.237
4	O	-0.621
5	O	-0.587
6	H	0.461
7	H	0.186
8	H	0.142
9	H	0.177

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propenalol)

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

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)