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	hartrees
Energy at 0K	-266.954187
Energy at 298.15K	-266.959348
Nuclear repulsion energy	165.612536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3133	2.24
2	A'	3070	3049	11.22
3	A'	2904	2884	80.36
4	A'	2510	2492	392.03
5	A'	1630	1619	277.28
6	A'	1611	1600	128.03
7	A'	1444	1434	53.66
8	A'	1351	1342	17.18
9	A'	1321	1312	49.75
10	A'	1263	1254	118.47
11	A'	1080	1072	3.00
12	A'	1005	998	20.61
13	A'	870	864	6.01
14	A'	526	523	14.61
15	A'	299	297	15.51
16	A"	1079	1071	68.90
17	A"	992	985	0.02
18	A"	933	927	4.63
19	A"	762	757	29.64
20	A"	384	381	6.66
21	A"	311	309	3.12

Atom	x (Å)	y (Å)
C1	0.000	1.113
C2	1.219	0.369
C3	-1.189	0.419
O4	1.256	-0.887
O5	-1.250	-0.896
H6	-0.250	-1.189
H7	0.007	2.200
H8	2.178	0.927
H9	-2.165	0.917

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4282	1.3767	2.3621	2.3661	2.3154	1.0871	2.1857	2.1735
C2	1.4282		2.4084	1.2567	2.7738	2.1407	2.1960	1.1097	3.4276
C3	1.3767	2.4084		2.7719	1.3164	1.8621	2.1457	3.4049	1.0953
O4	2.3621	1.2567	2.7719		2.5056	1.5353	3.3305	2.0355	3.8671
O5	2.3661	2.7738	1.3164	2.5056		1.0422	3.3417	3.8823	2.0304
H6	2.3154	2.1407	1.8621	1.5353	1.0422		3.3988	3.2202	2.8461
H7	1.0871	2.1960	2.1457	3.3305	3.3417	3.3988		2.5161	2.5230
H8	2.1857	1.1097	3.4049	2.0355	3.8823	3.2202	2.5161		4.3424
H9	2.1735	3.4276	1.0953	3.8671	2.0304	2.8461	2.5230	4.3424

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.096	C1	C2	H8	118.367
C1	C3	O5	122.926	C1	C3	H9	122.698
C2	C1	C3	118.310	C2	C1	H7	121.022
C3	C1	H7	120.668	C3	O5	H6	103.671
O4	C2	H8	118.537	O5	C3	H9	114.375

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	-0.237
2	C	0.107
3	C	0.088
4	O	-0.293
5	O	-0.220
6	H	0.227
7	H	0.116
8	H	0.084
9	H	0.127

	x	y	z	Total
	-0.600	2.421	0.000	2.494
CHELPG
AIM
ESP

	x	y	z
x	8.789	0.220	0.000
y	0.220	6.970	0.000
z	0.000	0.000	3.608

<r²>	100.195
(<r²>)^1/2	10.010

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)