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	hartrees
Energy at 0K	-268.127611
Energy at 298.15K	-268.134590
HF Energy	-268.127611
Nuclear repulsion energy	176.742915

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3619	3597	41.61
2	A'	3072	3053	17.45
3	A'	2990	2972	20.29
4	A'	2982	2964	11.38
5	A'	1750	1739	261.18
6	A'	1426	1417	11.51
7	A'	1383	1375	15.97
8	A'	1352	1344	14.20
9	A'	1341	1333	38.44
10	A'	1251	1243	0.10
11	A'	1119	1113	191.05
12	A'	1053	1046	93.17
13	A'	984	978	3.95
14	A'	795	790	8.16
15	A'	586	583	13.59
16	A'	451	449	20.32
17	A'	240	238	2.89
18	A"	3075	3056	18.27
19	A"	3017	2999	2.81
20	A"	1418	1409	7.32
21	A"	1224	1216	0.06
22	A"	1056	1049	0.06
23	A"	775	770	13.05
24	A"	644	640	78.84
25	A"	506	503	16.55
26	A"	197	195	0.02
27	A"	35	35	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.572	0.000
C2	-0.594	-0.819	0.000
C3	0.456	-1.928	0.000
O4	-0.978	1.534	0.000
O5	1.189	0.852	0.000
H6	-1.264	-0.891	0.880
H7	-1.264	-0.891	-0.880
H8	-0.035	-2.919	0.000
H9	1.105	-1.861	-0.890
H10	1.105	-1.861	0.890
H11	-0.503	2.392	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5131	2.5417	1.3720	1.2218	2.1243	2.1243	3.4908	2.8168	2.8168	1.8879
C2	1.5131		1.5270	2.3844	2.4442	1.1083	1.1083	2.1724	2.1831	2.1831	3.2124
C3	2.5417	1.5270		3.7475	2.8756	2.1928	2.1928	1.1048	1.1044	1.1044	4.4253
O4	1.3720	2.3844	3.7475		2.2725	2.5952	2.5952	4.5513	4.0816	4.0816	0.9807
O5	1.2218	2.4442	2.8756	2.2725		3.1354	3.1354	3.9642	2.8564	2.8564	2.2882
H6	2.1243	1.1083	2.1928	2.5952	3.1354		1.7600	2.5294	3.1129	2.5605	3.4826
H7	2.1243	1.1083	2.1928	2.5952	3.1354	1.7600		2.5294	2.5605	3.1129	3.4826
H8	3.4908	2.1724	1.1048	4.5513	3.9642	2.5294	2.5294		1.7920	1.7920	5.3309
H9	2.8168	2.1831	1.1044	4.0816	2.8564	3.1129	2.5605	1.7920		1.7806	4.6331
H10	2.8168	2.1831	1.1044	4.0816	2.8564	2.5605	3.1129	1.7920	1.7806		4.6331
H11	1.8879	3.2124	4.4253	0.9807	2.2882	3.4826	3.4826	5.3309	4.6331	4.6331

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.454	C1	C2	H6	107.256
C1	C2	H7	107.256	C1	O4	H11	105.524
C2	C1	O4	111.386	C2	C1	O5	126.361
C2	C3	H8	110.233	C2	C3	H9	111.107
C2	C3	H10	111.107	C3	C2	H6	111.639
C3	C2	H7	111.639	O4	C1	O5	122.253
H6	C2	H7	105.117	H8	C3	H9	108.418
H8	C3	H10	108.418	H9	C3	H10	107.448

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

using model chemistry: PBEPBE/aug-cc-pVDZ

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	0.595
2	C	0.465
3	C	0.654
4	O	-0.423
5	O	-0.515
6	H	-0.194
7	H	-0.194
8	H	-0.199
9	H	-0.175
10	H	-0.175
11	H	0.159

	x	y	z	Total
	-1.548	-0.510	0.000	1.630
CHELPG
AIM
ESP

	x	y	z
x	7.634	-0.218	0.000
y	-0.218	8.548	0.000
z	0.000	0.000	5.690

<r²>	126.118
(<r²>)^1/2	11.230

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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