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	hartrees
Energy at 0K	-267.256496
Energy at 298.15K	-267.261622
HF Energy	-267.256496
Nuclear repulsion energy	165.303712

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3223	3111	1.70
2	A'	3183	3073	9.57
3	A'	3119	3011	225.32
4	A'	2979	2876	107.91
5	A'	1698	1640	211.82
6	A'	1626	1569	274.88
7	A'	1480	1429	50.01
8	A'	1410	1361	20.94
9	A'	1391	1343	97.30
10	A'	1292	1247	165.81
11	A'	1119	1081	14.03
12	A'	1003	968	48.38
13	A'	897	866	6.74
14	A'	523	505	17.60
15	A'	273	264	8.50
16	A"	1036	1000	25.12
17	A"	1007	972	23.80
18	A"	920	889	59.84
19	A"	789	761	38.22
20	A"	390	376	4.31
21	A"	289	279	4.39

Atom	x (Å)	y (Å)
C1	0.000	1.097
C2	1.234	0.363
C3	-1.184	0.424
O4	1.290	-0.873
O5	-1.288	-0.891
H6	-0.354	-1.249
H7	0.009	2.177
H8	2.172	0.941
H9	-2.143	0.932

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4354	1.3617	2.3557	2.3690	2.3728	1.0801	2.1774	2.1494
C2	1.4354		2.4181	1.2382	2.8165	2.2629	2.1889	1.1016	3.4241
C3	1.3617	2.4181		2.7939	1.3193	1.8676	2.1201	3.3951	1.0852
O4	2.3557	1.2382	2.7939		2.5788	1.6869	3.3092	2.0171	3.8791
O5	2.3690	2.8165	1.3193	2.5788		1.0004	3.3310	3.9150	2.0130
H6	2.3728	2.2629	1.8676	1.6869	1.0004		3.4454	3.3430	2.8204
H7	1.0801	2.1889	2.1201	3.3092	3.3310	3.4454		2.4917	2.4862
H8	2.1774	1.1016	3.3951	2.0171	3.9150	3.3430	2.4917		4.3148
H9	2.1494	3.4241	1.0852	3.8791	2.0130	2.8204	2.4862	4.3148

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.380	C1	C2	H8	117.638
C1	C3	O5	124.162	C1	C3	H9	122.507
C2	C1	C3	119.632	C2	C1	H7	120.293
C3	C1	H7	120.074	C3	O5	H6	106.430
O4	C2	H8	118.982	O5	C3	H9	113.331

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: B3LYP/TZVP

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	-0.181
2	C	0.127
3	C	0.040
4	O	-0.386
5	O	-0.259
6	H	0.295
7	H	0.144
8	H	0.089
9	H	0.131

	x	y	z	Total
	-0.662	2.700	0.000	2.780
CHELPG
AIM
ESP

	x	y	z
x	8.418	0.301	0.000
y	0.301	6.774	0.000
z	0.000	0.000	3.663

<r²>	101.672
(<r²>)^1/2	10.083

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)