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	hartrees
Energy at 0K	-264.666384
Energy at 298.15K	-264.671627
HF Energy	-264.142914
Nuclear repulsion energy	162.576837

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3271	3123	1.54
2	A'	3233	3087	4.79
3	A'	3058	2920	74.93
4	A'	3037	2900	125.56
5	A'	1653	1578	261.72
6	A'	1612	1539	17.69
7	A'	1485	1418	54.64
8	A'	1437	1372	5.49
9	A'	1417	1353	71.00
10	A'	1298	1239	120.79
11	A'	1108	1058	45.10
12	A'	977	933	76.18
13	A'	910	869	0.62
14	A'	519	496	15.80
15	A'	321	306	2.89
16	A"	1063	1015	25.05
17	A"	1029	982	31.09
18	A"	954	911	139.07
19	A"	791	755	37.67
20	A"	428	409	10.04
21	A"	305	292	1.71

Atom	x (Å)	y (Å)
C1	0.000	1.124
C2	1.244	0.376
C3	-1.187	0.448
O4	1.299	-0.902
O5	-1.304	-0.912
H6	-0.354	-1.287
H7	0.018	2.206
H8	2.176	0.955
H9	-2.149	0.950

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4518	1.3659	2.4070	2.4178	2.4373	1.0816	2.1830	2.1558
C2	1.4518		2.4323	1.2791	2.8548	2.3066	2.2028	1.0974	3.4410
C3	1.3659	2.4323		2.8295	1.3656	1.9254	2.1303	3.4014	1.0844
O4	2.4070	1.2791	2.8295		2.6029	1.6977	3.3616	2.0537	3.9138
O5	2.4178	2.8548	1.3656	2.6029		1.0210	3.3861	3.9492	2.0446
H6	2.4373	2.3066	1.9254	1.6977	1.0210		3.5126	3.3810	2.8679
H7	1.0816	2.2028	2.1303	3.3616	3.3861	3.5126		2.4950	2.5040
H8	2.1830	1.0974	3.4014	2.0537	3.9492	3.3810	2.4950		4.3251
H9	2.1558	3.4410	1.0844	3.9138	2.0446	2.8679	2.5040	4.3251

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.494	C1	C2	H8	117.132
C1	C3	O5	124.539	C1	C3	H9	122.829
C2	C1	C3	119.333	C2	C1	H7	120.094
C3	C1	H7	120.574	C3	O5	H6	106.667
O4	C2	H8	119.374	O5	C3	H9	112.632

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: MP2=FULL/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	0.359
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>	103.932
(<r²>)^1/2	10.195

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: MP2=FULL/3-21G

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)