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	hartrees
Energy at 0K	-266.966163
Energy at 298.15K	-266.971296
HF Energy	-266.966163
Nuclear repulsion energy	165.589780

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3120	1.94
2	A'	3081	3043	9.52
3	A'	2916	2881	75.21
4	A'	2541	2511	391.38
5	A'	1628	1608	274.95
6	A'	1605	1586	139.22
7	A'	1444	1427	51.07
8	A'	1352	1335	17.54
9	A'	1322	1306	54.38
10	A'	1263	1247	122.61
11	A'	1080	1067	3.29
12	A'	1005	993	21.16
13	A'	870	859	6.12
14	A'	525	519	14.70
15	A'	293	289	15.43
16	A"	1076	1063	70.15
17	A"	988	976	0.04
18	A"	930	919	3.67
19	A"	765	755	31.10
20	A"	382	378	5.63
21	A"	308	304	3.11

Atom	x (Å)	y (Å)
C1	0.000	1.104
C2	1.239	0.350
C3	-1.185	0.434
O4	1.282	-0.883
O5	-1.283	-0.888
H6	-0.355	-1.230
H7	0.017	2.192
H8	2.181	0.945
H9	-2.154	0.941

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4500	1.3616	2.3642	2.3693	2.3608	1.0880	2.1868	2.1605
C2	1.4500		2.4254	1.2335	2.8088	2.2438	2.2101	1.1146	3.4440
C3	1.3616	2.4254		2.7963	1.3257	1.8598	2.1298	3.4049	1.0936
O4	2.3642	1.2335	2.7963		2.5641	1.6726	3.3245	2.0373	3.8898
O5	2.3693	2.8088	1.3257	2.5641		0.9889	3.3430	3.9189	2.0262
H6	2.3608	2.2438	1.8598	1.6726	0.9889		3.4420	3.3408	2.8199
H7	1.0880	2.2101	2.1298	3.3245	3.3430	3.4420		2.4974	2.5059
H8	2.1868	1.1146	3.4049	2.0373	3.9189	3.3408	2.4974		4.3353
H9	2.1605	3.4440	1.0936	3.8898	2.0262	2.8199	2.5059	4.3353

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.327	C1	C2	H8	116.392
C1	C3	O5	123.685	C1	C3	H9	122.903
C2	C1	C3	119.190	C2	C1	H7	120.435
C3	C1	H7	120.375	C3	O5	H6	106.015
O4	C2	H8	120.281	O5	C3	H9	113.412

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: PBEPBE/Def2TZVPP

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	-0.176
2	C	0.096
3	C	0.094
4	O	-0.312
5	O	-0.235
6	H	0.228
7	H	0.108
8	H	0.081
9	H	0.116

	x	y	z	Total
	-0.616	2.492	0.000	2.567
CHELPG
AIM
ESP

	x	y	z
x	8.955	0.214	0.000
y	0.214	7.160	0.000
z	0.000	0.000	4.014

<r²>	100.359
(<r²>)^1/2	10.018

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)