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	hartrees
Energy at 0K	-267.059051
Energy at 298.15K	-267.064213
HF Energy	-267.059051
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3302	3132	142.42
2	A'	3277	3108	5.37
3	A'	3223	3057	57.29
4	A'	3030	2874	116.17
5	A'	1772	1681	189.13
6	A'	1684	1598	349.41
7	A'	1509	1432	47.34
8	A'	1451	1376	83.78
9	A'	1433	1359	29.24
10	A'	1324	1256	157.98
11	A'	1137	1078	9.80
12	A'	1022	969	48.56
13	A'	906	859	9.14
14	A'	523	496	19.86
15	A'	312	296	6.00
16	A"	1059	1005	10.79
17	A"	1020	968	14.01
18	A"	916	868	105.55
19	A"	784	743	39.87
20	A"	392	372	6.51
21	A"	291	276	4.69

Atom	x (Å)	y (Å)
C1	0.000	1.101
C2	1.239	0.348
C3	-1.178	0.431
O4	1.283	-0.878
O5	-1.288	-0.885
H6	-0.374	-1.242
H7	0.016	2.185
H8	2.177	0.937
H9	-2.142	0.936

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4497	1.3549	2.3583	2.3668	2.3726	1.0838	2.1831	2.1479
C2	1.4497		2.4182	1.2270	2.8116	2.2652	2.2066	1.1074	3.4312
C3	1.3549	2.4182		2.7871	1.3206	1.8562	2.1209	3.3926	1.0880
O4	2.3583	1.2270	2.7871		2.5706	1.6964	3.3145	2.0231	3.8751
O5	2.3668	2.8116	1.3206	2.5706		0.9810	3.3347	3.9144	2.0110
H6	2.3726	2.2652	1.8562	1.6964	0.9810		3.4487	3.3549	2.8049
H7	1.0838	2.2066	2.1209	3.3145	3.3347	3.4487		2.4958	2.4924
H8	2.1831	1.1074	3.3926	2.0231	3.9144	3.3549	2.4958		4.3185
H9	2.1479	3.4312	1.0880	3.8751	2.0110	2.8049	2.4924	4.3185

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.326	C1	C2	H8	116.612
C1	C3	O5	124.405	C1	C3	H9	122.731
C2	C1	C3	119.094	C2	C1	H7	120.464
C3	C1	H7	120.443	C3	O5	H6	106.572
O4	C2	H8	120.062	O5	C3	H9	112.864

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: wB97X-D/6-31G*

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	-0.316
2	C	0.229
3	C	0.155
4	O	-0.500
5	O	-0.572
6	H	0.468
7	H	0.182
8	H	0.154
9	H	0.200

	x	y	z	Total
	-0.616	2.546	0.000	2.619
CHELPG
AIM
ESP

	x	y	z
x	7.659	0.333	0.000
y	0.333	6.044	0.000
z	0.000	0.000	2.362

<r²>	101.415
(<r²>)^1/2	10.070

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: wB97X-D/6-31G*

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)