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	hartrees
Energy at 0K	-268.399883
Energy at 298.15K	-268.407004
HF Energy	-268.399883
Nuclear repulsion energy	178.571860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3773	3638	58.96
2	A'	3133	3021	18.44
3	A'	3059	2950	18.97
4	A'	3054	2945	10.01
5	A'	1834	1769	295.09
6	A'	1499	1445	12.67
7	A'	1455	1403	17.14
8	A'	1421	1370	5.23
9	A'	1408	1358	63.76
10	A'	1305	1259	2.59
11	A'	1170	1128	236.56
12	A'	1089	1050	75.77
13	A'	1019	983	2.14
14	A'	822	792	12.10
15	A'	619	597	16.85
16	A'	470	453	20.74
17	A'	251	242	2.72
18	A"	3139	3027	19.31
19	A"	3086	2976	2.53
20	A"	1492	1439	8.48
21	A"	1283	1237	0.05
22	A"	1109	1070	0.34
23	A"	815	786	18.42
24	A"	653	630	93.23
25	A"	519	500	27.34
26	A"	210	202	0.01
27	A"	33	32	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.571	0.000
C2	-0.592	-0.813	0.000
C3	0.454	-1.914	0.000
O4	-0.962	1.522	0.000
O5	1.172	0.842	0.000
H6	-1.252	-0.885	0.870
H7	-1.252	-0.885	-0.870
H8	-0.028	-2.894	0.000
H9	1.096	-1.846	-0.879
H10	1.096	-1.846	0.879
H11	-0.509	2.378	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5051	2.5256	1.3533	1.2034	2.1078	2.1078	3.4643	2.7957	2.7957	1.8772
C2	1.5051		1.5184	2.3643	2.4195	1.0947	1.0947	2.1557	2.1656	2.1656	3.1917
C3	2.5256	1.5184		3.7163	2.8483	2.1742	2.1742	1.0916	1.0908	1.0908	4.3980
O4	1.3533	2.3643	3.7163		2.2404	2.5755	2.5755	4.5135	4.0442	4.0442	0.9683
O5	1.2034	2.4195	2.8483	2.2404		3.1012	3.1012	3.9238	2.8299	2.8299	2.2767
H6	2.1078	1.0947	2.1742	2.5755	3.1012		1.7409	2.5086	3.0820	2.5372	3.4571
H7	2.1078	1.0947	2.1742	2.5755	3.1012	1.7409		2.5086	2.5372	3.0820	3.4571
H8	3.4643	2.1557	1.0916	4.5135	3.9238	2.5086	2.5086		1.7696	1.7696	5.2930
H9	2.7957	2.1656	1.0908	4.0442	2.8299	3.0820	2.5372	1.7696		1.7587	4.6032
H10	2.7957	2.1656	1.0908	4.0442	2.8299	2.5372	3.0820	1.7696	1.7587		4.6032
H11	1.8772	3.1917	4.3980	0.9683	2.2767	3.4571	3.4571	5.2930	4.6032	4.6032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.294	C1	C2	H6	107.290
C1	C2	H7	107.290	C1	O4	H11	106.740
C2	C1	O4	111.502	C2	C1	O5	126.216
C2	C3	H8	110.298	C2	C3	H9	111.134
C2	C3	H10	111.134	C3	C2	H6	111.588
C3	C2	H7	111.588	O4	C1	O5	122.281
H6	C2	H7	105.345	H8	C3	H9	108.359
H8	C3	H10	108.359	H9	C3	H10	107.442

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

using model chemistry: B3PW91/TZVP

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	0.207
2	C	-0.236
3	C	-0.348
4	O	-0.279
5	O	-0.315
6	H	0.147
7	H	0.147
8	H	0.128
9	H	0.130
10	H	0.130
11	H	0.291

	x	y	z	Total
	-1.550	-0.387	0.000	1.598
CHELPG
AIM
ESP

	x	y	z
x	6.637	-0.133	0.000
y	-0.133	7.036	0.000
z	0.000	0.000	4.873

<r²>	123.836
(<r²>)^1/2	11.128

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

using model chemistry: B3PW91/TZVP

States and conformations

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