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	hartrees
Energy at 0K	-52.549996
Energy at 298.15K	-52.556998
HF Energy	-52.549996
Nuclear repulsion energy	98.906928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3717	3603	36.79
2	A'	3103	3008	34.70
3	A'	3035	2942	11.23
4	A'	3032	2939	32.53
5	A'	1790	1736	285.08
6	A'	1511	1465	10.31
7	A'	1476	1430	13.47
8	A'	1427	1383	2.97
9	A'	1401	1358	43.92
10	A'	1307	1267	0.09
11	A'	1162	1127	260.98
12	A'	1077	1044	68.61
13	A'	998	967	1.29
14	A'	802	778	8.76
15	A'	601	582	19.09
16	A'	455	441	20.75
17	A'	244	237	2.55
18	A"	3113	3018	37.63
19	A"	3063	2969	7.12
20	A"	1504	1458	7.04
21	A"	1279	1240	0.00
22	A"	1106	1072	0.28
23	A"	801	777	15.16
24	A"	651	631	101.56
25	A"	510	495	23.48
26	A"	204	198	0.01
27	A"	16	15	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.577	0.000
C2	-0.602	-0.826	0.000
C3	0.462	-1.937	0.000
O4	-0.975	1.541	0.000
O5	1.186	0.855	0.000
H6	-1.263	-0.899	0.876
H7	-1.263	-0.899	-0.876
H8	-0.021	-2.922	0.000
H9	1.105	-1.867	-0.884
H10	1.105	-1.867	0.884
H11	-0.505	2.397	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5264	2.5553	1.3713	1.2180	2.1302	2.1302	3.4982	2.8237	2.8237	1.8890
C2	1.5264		1.5383	2.3960	2.4544	1.0990	1.0990	2.1748	2.1867	2.1867	3.2241
C3	2.5553	1.5383		3.7626	2.8844	2.1949	2.1949	1.0969	1.0956	1.0956	4.4400
O4	1.3713	2.3960	3.7626		2.2667	2.6080	2.6080	4.5633	4.0892	4.0892	0.9762
O5	1.2180	2.4544	2.8844	2.2667		3.1366	3.1366	3.9651	2.8632	2.8632	2.2880
H6	2.1302	1.0990	2.1949	2.6080	3.1366		1.7511	2.5297	3.1049	2.5584	3.4930
H7	2.1302	1.0990	2.1949	2.6080	3.1366	1.7511		2.5297	2.5584	3.1049	3.4930
H8	3.4982	2.1748	1.0969	4.5633	3.9651	2.5297	2.5297		1.7785	1.7785	5.3403
H9	2.8237	2.1867	1.0956	4.0892	2.8632	3.1049	2.5584	1.7785		1.7675	4.6425
H10	2.8237	2.1867	1.0956	4.0892	2.8632	2.5584	3.1049	1.7785	1.7675		4.6425
H11	1.8890	3.2241	4.4400	0.9762	2.2880	3.4930	3.4930	5.3403	4.6425	4.6425

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.980	C1	C2	H6	107.343
C1	C2	H7	107.343	C1	O4	H11	105.933
C2	C1	O4	111.441	C2	C1	O5	126.480
C2	C3	H8	110.108	C2	C3	H9	111.128
C2	C3	H10	111.128	C3	C2	H6	111.575
C3	C2	H7	111.575	O4	C1	O5	122.079
H6	C2	H7	105.622	H8	C3	H9	108.419
H8	C3	H10	108.419	H9	C3	H10	107.535

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

using model chemistry: B3LYP/CEP-121G*

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	0.256
2	C	-0.314
3	C	-0.524
4	O	-0.436
5	O	-0.296
6	H	0.188
7	H	0.188
8	H	0.170
9	H	0.174
10	H	0.174
11	H	0.419

	x	y	z	Total
	-1.499	-0.381	0.000	1.546
CHELPG
AIM
ESP

	x	y	z
x	6.494	-0.125	0.000
y	-0.125	7.074	0.000
z	0.000	0.000	4.791

<r²>	104.746
(<r²>)^1/2	10.235

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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