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	hartrees
Energy at 0K	-268.079869
Energy at 298.15K	-268.086849
HF Energy	-268.079869
Nuclear repulsion energy	176.929287

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3563	3512	26.12
2	A'	3081	3037	19.47
3	A'	3005	2962	19.13
4	A'	2987	2945	12.05
5	A'	1793	1768	221.31
6	A'	1483	1462	10.46
7	A'	1440	1419	13.92
8	A'	1395	1375	3.82
9	A'	1378	1358	46.92
10	A'	1283	1264	0.58
11	A'	1143	1127	207.80
12	A'	1066	1051	64.76
13	A'	997	982	3.14
14	A'	801	789	11.87
15	A'	592	583	16.96
16	A'	453	446	21.13
17	A'	244	241	2.76
18	A"	3086	3041	18.90
19	A"	3021	2978	4.79
20	A"	1477	1456	6.81
21	A"	1251	1233	0.04
22	A"	1080	1064	0.11
23	A"	793	782	20.64
24	A"	673	663	86.91
25	A"	506	499	18.21
26	A"	204	201	0.01
27	A"	26	25	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.573	0.000
C2	-0.605	-0.818	0.000
C3	0.452	-1.921	0.000
O4	-0.971	1.536	0.000
O5	1.192	0.840	0.000
H6	-1.273	-0.894	0.878
H7	-1.273	-0.894	-0.878
H8	-0.025	-2.915	0.000
H9	1.101	-1.846	-0.887
H10	1.101	-1.846	0.887
H11	-0.476	2.388	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5169	2.5346	1.3683	1.2214	2.1311	2.1311	3.4878	2.8016	2.8016	1.8773
C2	1.5169		1.5277	2.3829	2.4450	1.1061	1.1061	2.1755	2.1801	2.1801	3.2094
C3	2.5346	1.5277		3.7392	2.8587	2.1917	2.1917	1.1023	1.1018	1.1018	4.4087
O4	1.3683	2.3829	3.7392		2.2724	2.6013	2.6013	4.5508	4.0646	4.0646	0.9855
O5	1.2214	2.4450	2.8587	2.2724		3.1387	3.1387	3.9472	2.8301	2.8301	2.2761
H6	2.1311	1.1061	2.1917	2.6013	3.1387		1.7569	2.5329	3.1080	2.5577	3.4896
H7	2.1311	1.1061	2.1917	2.6013	3.1387	1.7569		2.5329	2.5577	3.1080	3.4896
H8	3.4878	2.1755	1.1023	4.5508	3.9472	2.5329	2.5329		1.7882	1.7882	5.3227
H9	2.8016	2.1801	1.1018	4.0646	2.8301	3.1080	2.5577	1.7882		1.7746	4.6049
H10	2.8016	2.1801	1.1018	4.0646	2.8301	2.5577	3.1080	1.7882	1.7746		4.6049
H11	1.8773	3.2094	4.4087	0.9855	2.2761	3.4896	3.4896	5.3227	4.6049	4.6049

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.715	C1	C2	H6	107.649
C1	C2	H7	107.649	C1	O4	H11	104.624
C2	C1	O4	111.265	C2	C1	O5	126.147
C2	C3	H8	110.578	C2	C3	H9	110.977
C2	C3	H10	110.977	C3	C2	H6	111.637
C3	C2	H7	111.637	O4	C1	O5	122.588
H6	C2	H7	105.155	H8	C3	H9	108.454
H8	C3	H10	108.454	H9	C3	H10	107.285

All results from a given calculation for CH₃CH₂COOH (Propanoic Acid)

using model chemistry: PBEPBE/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	0.526
2	C	-0.380
3	C	-0.479
4	O	-0.532
5	O	-0.427
6	H	0.190
7	H	0.190
8	H	0.158
9	H	0.177
10	H	0.177
11	H	0.398

	x	y	z	Total
	-1.383	-0.186	0.000	1.396
CHELPG
AIM
ESP

	x	y	z
x	6.007	-0.112	0.000
y	-0.112	6.755	0.000
z	0.000	0.000	4.225

<r²>	124.956
(<r²>)^1/2	11.178

All results from a given calculation for CH3CH2COOH (Propanoic Acid)

using model chemistry: PBEPBE/6-31G*

States and conformations

All results from a given calculation for CH₃CH₂COOH (Propanoic Acid)