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	hartrees
Energy at 0K	-264.657759
Energy at 298.15K	-264.663001
HF Energy	-264.142862
Nuclear repulsion energy	162.553120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3270	3121	1.56
2	A'	3233	3086	4.81
3	A'	3058	2919	74.64
4	A'	3037	2899	126.02
5	A'	1653	1577	261.95
6	A'	1612	1538	17.30
7	A'	1485	1417	54.65
8	A'	1437	1372	5.59
9	A'	1417	1352	70.91
10	A'	1298	1239	120.53
11	A'	1108	1057	45.16
12	A'	977	932	76.28
13	A'	910	869	0.60
14	A'	519	496	15.80
15	A'	321	306	2.90
16	A"	1062	1014	24.83
17	A"	1028	981	31.23
18	A"	953	910	139.10
19	A"	791	755	37.68
20	A"	428	408	10.06
21	A"	305	291	1.72

Atom	x (Å)	y (Å)
C1	0.000	1.124
C2	1.244	0.376
C3	-1.187	0.449
O4	1.300	-0.902
O5	-1.304	-0.912
H6	-0.354	-1.287
H7	0.018	2.206
H8	2.177	0.955
H9	-2.149	0.950

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4520	1.3661	2.4073	2.4182	2.4376	1.0817	2.1831	2.1560
C2	1.4520		2.4327	1.2792	2.8553	2.3071	2.2031	1.0975	3.4415
C3	1.3661	2.4327		2.8300	1.3658	1.9255	2.1306	3.4018	1.0845
O4	2.4073	1.2792	2.8300		2.6035	1.6982	3.3620	2.0540	3.9143
O5	2.4182	2.8553	1.3658	2.6035		1.0210	3.3866	3.9498	2.0449
H6	2.4376	2.3071	1.9255	1.6982	1.0210		3.5130	3.3815	2.8681
H7	1.0817	2.2031	2.1306	3.3620	3.3866	3.5130		2.4950	2.5042
H8	2.1831	1.0975	3.4018	2.0540	3.9498	3.3815	2.4950		4.3255
H9	2.1560	3.4415	1.0845	3.9143	2.0449	2.8681	2.5042	4.3255

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.495	C1	C2	H8	117.119
C1	C3	O5	124.542	C1	C3	H9	122.824
C2	C1	C3	119.334	C2	C1	H7	120.091
C3	C1	H7	120.574	C3	O5	H6	106.661
O4	C2	H8	119.386	O5	C3	H9	112.635

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: MP2/3-21G

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	-0.550
2	C	0.358
3	C	0.296
4	O	-0.618
5	O	-0.704
6	H	0.455
7	H	0.252
8	H	0.234
9	H	0.277

<r²>	103.960
(<r²>)^1/2	10.196

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: MP2/3-21G

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)