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	hartrees
Energy at 0K	-267.271428
Energy at 298.15K	-267.276566
HF Energy	-267.271428
Nuclear repulsion energy	165.525850

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	3101	2.00
2	A'	3181	3063	17.36
3	A'	3121	3004	226.55
4	A'	2972	2861	108.88
5	A'	1699	1635	208.87
6	A'	1630	1569	274.07
7	A'	1481	1426	49.29
8	A'	1409	1356	15.01
9	A'	1395	1343	98.33
10	A'	1290	1242	158.66
11	A'	1118	1077	11.79
12	A'	1004	966	46.06
13	A'	898	864	6.80
14	A'	523	503	17.84
15	A'	279	268	8.81
16	A"	1042	1003	13.66
17	A"	1015	977	18.30
18	A"	940	905	57.62
19	A"	791	762	35.88
20	A"	396	382	4.62
21	A"	287	276	3.93

Atom	x (Å)	y (Å)
C1	0.000	1.094
C2	1.240	0.349
C3	-1.180	0.433
O4	1.291	-0.875
O5	-1.294	-0.883
H6	-0.388	-1.255
H7	0.016	2.174
H8	2.172	0.942
H9	-2.136	0.946

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4469	1.3527	2.3544	2.3635	2.3811	1.0795	2.1769	2.1409
C2	1.4469		2.4213	1.2241	2.8173	2.2848	2.1974	1.1047	3.4280
C3	1.3527	2.4213		2.7956	1.3214	1.8646	2.1123	3.3900	1.0846
O4	2.3544	1.2241	2.7956		2.5848	1.7214	3.3041	2.0187	3.8802
O5	2.3635	2.8173	1.3214	2.5848		0.9791	3.3262	3.9167	2.0138
H6	2.3811	2.2848	1.8646	1.7214	0.9791		3.4525	3.3729	2.8104
H7	1.0795	2.1974	2.1123	3.3041	3.3262	3.4525		2.4824	2.4778
H8	2.1769	1.1047	3.3900	2.0187	3.9167	3.3729	2.4824		4.3073
H9	2.1409	3.4280	1.0846	3.8802	2.0138	2.8104	2.4778	4.3073

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.427	C1	C2	H8	116.475
C1	C3	O5	124.209	C1	C3	H9	122.514
C2	C1	C3	119.698	C2	C1	H7	120.161
C3	C1	H7	120.141	C3	O5	H6	107.354
O4	C2	H8	120.098	O5	C3	H9	113.277

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: B3LYP/Def2TZVPP

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	-0.211
2	C	0.135
3	C	0.122
4	O	-0.362
5	O	-0.269
6	H	0.239
7	H	0.117
8	H	0.093
9	H	0.136

	x	y	z	Total
	-0.683	2.574	0.000	2.663
CHELPG
AIM
ESP

	x	y	z
x	8.646	0.275	0.000
y	0.275	6.920	0.000
z	0.000	0.000	3.955

<r²>	101.329
(<r²>)^1/2	10.066

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)