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	hartrees
Energy at 0K	-266.872824
Energy at 298.15K	-266.878019
Nuclear repulsion energy	165.448569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3150	1.42
2	A'	3064	3046	16.96
3	A'	2921	2904	79.04
4	A'	2246	2233	465.57
5	A'	1649	1639	336.51
6	A'	1624	1614	88.37
7	A'	1445	1436	47.78
8	A'	1334	1326	30.85
9	A'	1290	1282	26.16
10	A'	1251	1243	85.67
11	A'	1072	1066	1.43
12	A'	1018	1012	11.65
13	A'	864	859	7.81
14	A'	535	532	12.55
15	A'	311	309	21.84
16	A"	1129	1123	75.01
17	A"	989	983	0.04
18	A"	929	924	3.01
19	A"	756	752	23.46
20	A"	385	382	7.34
21	A"	329	327	2.90

Atom	x (Å)	y (Å)
C1	0.000	1.126
C2	1.215	0.371
C3	-1.192	0.413
O4	1.240	-0.894
O5	-1.234	-0.900
H6	-0.200	-1.167
H7	0.004	2.222
H8	2.191	0.920
H9	-2.181	0.909

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4306	1.3885	2.3702	2.3725	2.3017	1.0963	2.2004	2.1918
C2	1.4306		2.4075	1.2656	2.7602	2.0904	2.2120	1.1191	3.4388
C3	1.3885	2.4075		2.7608	1.3141	1.8657	2.1685	3.4202	1.1067
O4	2.3702	1.2656	2.7608		2.4744	1.4655	3.3524	2.0482	3.8672
O5	2.3725	2.7602	1.3141	2.4744		1.0684	3.3590	3.8788	2.0420
H6	2.3017	2.0904	1.8657	1.4655	1.0684		3.3954	3.1736	2.8698
H7	1.0963	2.2120	2.1685	3.3524	3.3590	3.3954		2.5450	2.5493
H8	2.2004	1.1191	3.4202	2.0482	3.8788	3.1736	2.5450		4.3718
H9	2.1918	3.4388	1.1067	3.8672	2.0420	2.8698	2.5493	4.3718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.944	C1	C2	H8	118.800
C1	C3	O5	122.746	C1	C3	H9	122.496
C2	C1	C3	117.285	C2	C1	H7	121.620
C3	C1	H7	121.095	C3	O5	H6	102.602
O4	C2	H8	118.255	O5	C3	H9	114.758

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: PBEPBE/cc-pVDZ

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	-0.153
2	C	0.172
3	C	0.155
4	O	-0.257
5	O	-0.145
6	H	0.182
7	H	-0.002
8	H	0.015
9	H	0.033

	x	y	z	Total
	-0.511	2.216	0.000	2.274
CHELPG
AIM
ESP

	x	y	z
x	8.245	0.208	0.000
y	0.208	6.471	0.000
z	0.000	0.000	2.651

<r²>	99.768
(<r²>)^1/2	9.988

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)