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	hartrees
Energy at 0K	-267.181856
Energy at 298.15K	-267.187055
HF Energy	-267.181856
Nuclear repulsion energy	165.877389

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	3116	3.70
2	A'	3159	3049	8.39
3	A'	2982	2878	75.12
4	A'	2835	2736	332.29
5	A'	1691	1632	195.96
6	A'	1651	1593	215.67
7	A'	1479	1427	57.09
8	A'	1405	1356	14.00
9	A'	1389	1340	77.73
10	A'	1298	1253	124.00
11	A'	1112	1073	5.66
12	A'	1018	982	29.58
13	A'	889	858	5.71
14	A'	523	505	16.24
15	A'	309	299	9.51
16	A"	1063	1026	52.29
17	A"	1033	997	10.05
18	A"	956	923	20.05
19	A"	788	761	25.98
20	A"	389	375	6.18
21	A"	308	297	3.57

Atom	x (Å)	y (Å)
C1	0.000	1.109
C2	1.230	0.345
C3	-1.177	0.434
O4	1.256	-0.884
O5	-1.261	-0.886
H6	-0.331	-1.205
H7	0.017	2.192
H8	2.174	0.927
H9	-2.147	0.926

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4482	1.3567	2.3558	2.3599	2.3372	1.0830	2.1816	2.1548
C2	1.4482		2.4087	1.2294	2.7786	2.1997	2.2094	1.1086	3.4269
C3	1.3567	2.4087		2.7668	1.3224	1.8441	2.1253	3.3868	1.0880
O4	2.3558	1.2294	2.7668		2.5167	1.6187	3.3158	2.0303	3.8544
O5	2.3599	2.7786	1.3224	2.5167		0.9832	3.3327	3.8837	2.0170
H6	2.3372	2.1997	1.8441	1.6187	0.9832		3.4144	3.2889	2.7998
H7	1.0830	2.2094	2.1253	3.3158	3.3327	3.4144		2.5001	2.5075
H8	2.1816	1.1086	3.3868	2.0303	3.8837	3.2889	2.5001		4.3210
H9	2.1548	3.4269	1.0880	3.8544	2.0170	2.7998	2.5075	4.3210

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.033	C1	C2	H8	116.511
C1	C3	O5	123.487	C1	C3	H9	123.258
C2	C1	C3	118.319	C2	C1	H7	120.907
C3	C1	H7	120.774	C3	O5	H6	105.280
O4	C2	H8	120.456	O5	C3	H9	113.254

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: TPSSh/6-31G(2df,p)

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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All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)