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	hartrees
Energy at 0K	-266.487534
Energy at 298.15K	-266.492523
HF Energy	-265.691666
Nuclear repulsion energy	163.599092

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3684	3518	81.17
2	A'	3240	3095	5.07
3	A'	3205	3062	10.77
4	A'	3005	2870	108.76
5	A'	1803	1722	159.20
6	A'	1701	1624	368.07
7	A'	1495	1428	48.16
8	A'	1458	1393	54.99
9	A'	1434	1370	15.65
10	A'	1301	1242	173.76
11	A'	1132	1081	32.64
12	A'	979	935	81.46
13	A'	904	863	14.00
14	A'	500	477	21.28
15	A'	274	262	4.26
16	A"	1049	1002	8.36
17	A"	992	947	7.40
18	A"	801	765	47.49
19	A"	771	737	132.89
20	A"	382	365	3.18
21	A"	239	228	5.17

Atom	x (Å)	y (Å)
C1	0.000	1.086
C2	1.265	0.352
C3	-1.187	0.432
O4	1.348	-0.866
O5	-1.355	-0.886
H6	-0.479	-1.302
H7	0.010	2.171
H8	2.192	0.956
H9	-2.136	0.965

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4623	1.3552	2.3726	2.3928	2.4363	1.0847	2.1960	2.1396
C2	1.4623		2.4530	1.2214	2.8974	2.4038	2.2093	1.1065	3.4557
C3	1.3552	2.4530		2.8480	1.3290	1.8737	2.1110	3.4194	1.0885
O4	2.3726	1.2214	2.8480		2.7025	1.8780	3.3186	2.0083	3.9359
O5	2.3928	2.8974	1.3290	2.7025		0.9697	3.3479	3.9965	2.0092
H6	2.4363	2.4038	1.8737	1.8780	0.9697		3.5076	3.4978	2.8085
H7	1.0847	2.2093	2.1110	3.3186	3.3479	3.5076		2.4973	2.4621
H8	2.1960	1.1065	3.4194	2.0083	3.9965	3.4978	2.4973		4.3283
H9	2.1396	3.4557	1.0885	3.9359	2.0092	2.8085	2.4621	4.3283

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.026	C1	C2	H8	116.813
C1	C3	O5	126.106	C1	C3	H9	121.847
C2	C1	C3	121.014	C2	C1	H7	119.583
C3	C1	H7	119.403	C3	O5	H6	108.179
O4	C2	H8	119.161	O5	C3	H9	112.046

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: CCD/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	-0.553
2	C	0.270
3	C	0.237
4	O	-0.497
5	O	-0.618
6	H	0.481
7	H	0.227
8	H	0.199
9	H	0.255

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: CCD/6-311G*

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)