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	hartrees
Energy at 0K	-267.110530
Energy at 298.15K	-267.115675
Nuclear repulsion energy	165.298317

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	3108	3.22
2	A'	3221	3101	89.54
3	A'	3166	3048	101.07
4	A'	2979	2868	125.87
5	A'	1726	1661	207.15
6	A'	1650	1588	315.27
7	A'	1487	1431	49.21
8	A'	1419	1367	77.01
9	A'	1409	1356	37.58
10	A'	1302	1253	165.34
11	A'	1122	1080	9.56
12	A'	1009	971	41.97
13	A'	898	865	8.77
14	A'	518	499	19.20
15	A'	296	285	7.81
16	A"	1042	1004	21.98
17	A"	1009	971	21.11
18	A"	921	887	85.91
19	A"	786	756	43.25
20	A"	390	375	5.58
21	A"	292	281	4.94

Atom	x (Å)	y (Å)
C1	0.000	1.097
C2	1.234	0.362
C3	-1.183	0.420
O4	1.297	-0.871
O5	-1.293	-0.889
H6	-0.369	-1.254
H7	0.005	2.180
H8	2.174	0.943
H9	-2.146	0.926

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4361	1.3630	2.3570	2.3699	2.3804	1.0827	2.1795	2.1528
C2	1.4361		2.4176	1.2344	2.8198	2.2765	2.1940	1.1051	3.4266
C3	1.3630	2.4176		2.7962	1.3136	1.8620	2.1231	3.3976	1.0878
O4	2.3570	1.2344	2.7962		2.5907	1.7100	3.3129	2.0144	3.8840
O5	2.3699	2.8198	1.3136	2.5907		0.9939	3.3319	3.9214	2.0053
H6	2.3804	2.2765	1.8620	1.7100	0.9939		3.4546	3.3609	2.8130
H7	1.0827	2.1940	2.1231	3.3129	3.3319	3.4546		2.4969	2.4897
H8	2.1795	1.1051	3.3976	2.0144	3.9214	3.3609	2.4969		4.3201
H9	2.1528	3.4266	1.0878	3.8840	2.0053	2.8130	2.4897	4.3201

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.731	C1	C2	H8	117.516
C1	C3	O5	124.590	C1	C3	H9	122.503
C2	C1	C3	119.440	C2	C1	H7	120.517
C3	C1	H7	120.042	C3	O5	H6	106.774
O4	C2	H8	118.752	O5	C3	H9	112.907

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: B3PW91/6-311G*

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	-0.436
2	C	0.126
3	C	0.109
4	O	-0.400
5	O	-0.473
6	H	0.424
7	H	0.219
8	H	0.191
9	H	0.241

	x	y	z	Total
	-0.653	2.512	0.000	2.595
CHELPG
AIM
ESP

	x	y	z
x	7.912	0.324	0.000
y	0.324	6.304	0.000
z	0.000	0.000	2.821

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)