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	hartrees
Energy at 0K	-268.374634
Energy at 298.15K	-268.381771
HF Energy	-268.374634
Nuclear repulsion energy	178.422747

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3803	3645	66.30
2	A'	3161	3029	18.52
3	A'	3076	2948	8.04
4	A'	3075	2947	23.10
5	A'	1841	1764	297.63
6	A'	1480	1418	15.61
7	A'	1440	1380	15.58
8	A'	1420	1361	39.62
9	A'	1397	1339	31.43
10	A'	1305	1250	0.44
11	A'	1181	1132	240.38
12	A'	1099	1053	52.60
13	A'	1019	976	3.52
14	A'	831	796	9.16
15	A'	615	589	18.94
16	A'	469	449	20.56
17	A'	247	236	3.15
18	A"	3166	3034	19.34
19	A"	3114	2984	2.65
20	A"	1471	1410	7.55
21	A"	1273	1220	0.16
22	A"	1101	1055	0.35
23	A"	807	773	16.24
24	A"	658	631	85.77
25	A"	525	503	20.23
26	A"	205	196	0.02
27	A"	42	40	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.570	0.000
C2	-0.595	-0.811	0.000
C3	0.447	-1.916	0.000
O4	-0.957	1.526	0.000
O5	1.177	0.839	0.000
H6	-1.258	-0.878	0.874
H7	-1.258	-0.878	-0.874
H8	-0.041	-2.897	0.000
H9	1.091	-1.849	-0.884
H10	1.091	-1.849	0.884
H11	-0.495	2.376	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5036	2.5254	1.3529	1.2073	2.1077	2.1077	3.4671	2.7966	2.7966	1.8729
C2	1.5036		1.5186	2.3649	2.4214	1.0990	1.0990	2.1582	2.1680	2.1680	3.1886
C3	2.5254	1.5186		3.7171	2.8500	2.1787	2.1787	1.0962	1.0955	1.0955	4.3940
O4	1.3529	2.3649	3.7171		2.2416	2.5757	2.5757	4.5168	4.0453	4.0453	0.9673
O5	1.2073	2.4214	2.8500	2.2416		3.1049	3.1049	3.9299	2.8310	2.8310	2.2710
H6	2.1077	1.0990	2.1787	2.5757	3.1049		1.7483	2.5139	3.0901	2.5413	3.4547
H7	2.1077	1.0990	2.1787	2.5757	3.1049	1.7483		2.5139	2.5413	3.0901	3.4547
H8	3.4671	2.1582	1.0962	4.5168	3.9299	2.5139	2.5139		1.7782	1.7782	5.2926
H9	2.7966	2.1680	1.0955	4.0453	2.8310	3.0901	2.5413	1.7782		1.7676	4.5985
H10	2.7966	2.1680	1.0955	4.0453	2.8310	2.5413	3.0901	1.7782	1.7676		4.5985
H11	1.8729	3.1886	4.3940	0.9673	2.2710	3.4547	3.4547	5.2926	4.5985	4.5985

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.356	C1	C2	H6	107.139
C1	C2	H7	107.139	C1	O4	H11	106.464
C2	C1	O4	111.662	C2	C1	O5	126.216
C2	C3	H8	110.209	C2	C3	H9	111.032
C2	C3	H10	111.032	C3	C2	H6	111.677
C3	C2	H7	111.677	O4	C1	O5	122.123
H6	C2	H7	105.389	H8	C3	H9	108.453
H8	C3	H10	108.453	H9	C3	H10	107.562

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

using model chemistry: mPW1PW91/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	0.624
2	C	0.249
3	C	0.482
4	O	-0.478
5	O	-0.552
6	H	-0.092
7	H	-0.092
8	H	-0.116
9	H	-0.102
10	H	-0.102
11	H	0.179

	x	y	z	Total
	-1.610	-0.493	0.000	1.684
CHELPG
AIM
ESP

	x	y	z
x	7.126	-0.172	0.000
y	-0.172	7.812	0.000
z	0.000	0.000	5.375

<r²>	124.000
(<r²>)^1/2	11.136

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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