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	hartrees
Energy at 0K	-267.264780
Energy at 298.15K	-267.269947
HF Energy	-267.264780
Nuclear repulsion energy	165.547312

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	3113	1.87
2	A'	3173	3070	5.30
3	A'	3095	2994	239.89
4	A'	2971	2875	107.61
5	A'	1693	1638	219.07
6	A'	1626	1573	266.46
7	A'	1480	1432	49.10
8	A'	1406	1360	16.48
9	A'	1390	1344	100.04
10	A'	1288	1246	157.85
11	A'	1117	1081	11.11
12	A'	1004	971	45.62
13	A'	896	867	6.40
14	A'	522	505	17.71
15	A'	282	273	8.84
16	A"	1050	1015	14.59
17	A"	1026	992	13.62
18	A"	947	916	56.08
19	A"	792	767	36.62
20	A"	402	389	4.87
21	A"	288	279	3.84

Atom	x (Å)	y (Å)
C1	0.000	1.095
C2	1.239	0.349
C3	-1.180	0.434
O4	1.288	-0.875
O5	-1.292	-0.884
H6	-0.385	-1.256
H7	0.016	2.174
H8	2.171	0.941
H9	-2.135	0.946

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4465	1.3525	2.3538	2.3631	2.3821	1.0791	2.1767	2.1405
C2	1.4465		2.4206	1.2250	2.8154	2.2836	2.1968	1.1043	3.4270
C3	1.3525	2.4206		2.7935	1.3222	1.8669	2.1117	3.3893	1.0842
O4	2.3538	1.2250	2.7935		2.5801	1.7164	3.3035	2.0196	3.8778
O5	2.3631	2.8154	1.3222	2.5801		0.9798	3.3258	3.9146	2.0148
H6	2.3821	2.2836	1.8669	1.7164	0.9798		3.4531	3.3710	2.8125
H7	1.0791	2.1968	2.1117	3.3035	3.3258	3.4531		2.4825	2.4775
H8	2.1767	1.1043	3.3893	2.0196	3.9146	3.3710	2.4825		4.3066
H9	2.1405	3.4270	1.0842	3.8778	2.0148	2.8125	2.4775	4.3066

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.336	C1	C2	H8	116.516
C1	C3	O5	124.134	C1	C3	H9	122.529
C2	C1	C3	119.683	C2	C1	H7	120.172
C3	C1	H7	120.145	C3	O5	H6	107.450
O4	C2	H8	120.148	O5	C3	H9	113.336

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: B3LYP/aug-cc-pVTZ

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: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)