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	hartrees
Energy at 0K	-266.984573
Energy at 298.15K	-266.978959
HF Energy	-267.148813
Nuclear repulsion energy	164.779990

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3240	3111	3.61
2	A'	3198	3071	0.08
3	A'	3103	2979	201.17
4	A'	2998	2879	132.10
5	A'	1726	1657	185.30
6	A'	1660	1594	282.61
7	A'	1494	1435	52.16
8	A'	1430	1374	61.37
9	A'	1418	1361	46.14
10	A'	1305	1254	143.90
11	A'	1126	1081	9.57
12	A'	1014	974	40.78
13	A'	899	863	7.36
14	A'	524	503	18.13
15	A'	298	286	7.16
16	A"	1045	1003	14.42
17	A"	1008	968	22.60
18	A"	917	880	83.40
19	A"	787	756	32.21
20	A"	391	376	4.99
21	A"	296	284	4.06

Atom	x (Å)	y (Å)
C1	0.000	1.103
C2	1.235	0.365
C3	-1.187	0.424
O4	1.296	-0.877
O5	-1.293	-0.893
H6	-0.351	-1.245
H7	0.007	2.186
H8	2.176	0.945
H9	-2.151	0.929

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4386	1.3673	2.3666	2.3782	2.3734	1.0834	2.1816	2.1580
C2	1.4386		2.4227	1.2438	2.8238	2.2598	2.1963	1.1052	3.4329
C3	1.3673	2.4227		2.8034	1.3214	1.8661	2.1288	3.4029	1.0888
O4	2.3666	1.2438	2.8034		2.5892	1.6878	3.3235	2.0235	3.8922
O5	2.3782	2.8238	1.3214	2.5892		1.0052	3.3426	3.9258	2.0148
H6	2.3734	2.2598	1.8661	1.6878	1.0052		3.4494	3.3437	2.8227
H7	1.0834	2.1963	2.1288	3.3235	3.3426	3.4494		2.4985	2.4975
H8	2.1816	1.1052	3.4029	2.0235	3.9258	3.3437	2.4985		4.3270
H9	2.1580	3.4329	1.0888	3.8922	2.0148	2.8227	2.4975	4.3270

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.486	C1	C2	H8	116.383
C1	C3	O5	124.393	C1	C3	H9	122.719
C2	C1	C3	119.292	C2	C1	H7	120.322
C3	C1	H7	120.387	C3	O5	H6	106.572
O4	C2	H8	120.131	O5	C3	H9	112.888

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: G3B3

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	-0.244
2	C	0.229
3	C	0.161
4	O	-0.488
5	O	-0.550
6	H	0.449
7	H	0.145
8	H	0.127
9	H	0.170

	x	y	z	Total
	-0.643	2.498	0.000	2.580
CHELPG
AIM
ESP

<r²>	101.669
(<r²>)^1/2	10.083

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: G3B3

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)