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	hartrees
Energy at 0K	-266.640183
Energy at 298.15K	-266.647325
HF Energy	-266.640183
Nuclear repulsion energy	177.555728

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3539	3409	19.22
2	A'	3168	3052	14.21
3	A'	3090	2976	18.96
4	A'	3089	2976	2.02
5	A'	1816	1750	173.36
6	A'	1560	1503	12.73
7	A'	1510	1455	28.53
8	A'	1470	1416	20.54
9	A'	1425	1373	50.54
10	A'	1349	1299	0.58
11	A'	1157	1114	155.02
12	A'	1094	1054	135.78
13	A'	1037	999	4.86
14	A'	821	791	10.78
15	A'	614	592	16.84
16	A'	470	453	29.88
17	A'	254	245	3.08
18	A"	3169	3052	14.50
19	A"	3124	3009	0.66
20	A"	1559	1502	10.39
21	A"	1320	1272	0.35
22	A"	1148	1105	0.03
23	A"	840	809	24.05
24	A"	670	646	121.18
25	A"	534	515	34.61
26	A"	193	186	0.00
27	A"	37	36	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.557	0.000
C2	-0.612	-0.817	0.000
C3	0.469	-1.893	0.000
O4	-0.981	1.519	0.000
O5	1.192	0.827	0.000
H6	-1.265	-0.895	0.879
H7	-1.265	-0.895	-0.879
H8	0.024	-2.892	0.000
H9	1.108	-1.790	-0.882
H10	1.108	-1.790	0.882
H11	-0.545	2.412	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5039	2.4940	1.3740	1.2225	2.1161	2.1161	3.4489	2.7408	2.7408	1.9336
C2	1.5039		1.5256	2.3649	2.4413	1.0971	1.0971	2.1707	2.1644	2.1644	3.2296
C3	2.4940	1.5256		3.7072	2.8144	2.1854	2.1854	1.0939	1.0941	1.0941	4.4226
O4	1.3740	2.3649	3.7072		2.2803	2.5843	2.5843	4.5243	4.0112	4.0112	0.9936
O5	1.2225	2.4413	2.8144	2.2803		3.1263	3.1263	3.8984	2.7630	2.7630	2.3512
H6	2.1161	1.0971	2.1854	2.5843	3.1263		1.7572	2.5346	3.0876	2.5362	3.4963
H7	2.1161	1.0971	2.1854	2.5843	3.1263	1.7572		2.5346	2.5362	3.0876	3.4963
H8	3.4489	2.1707	1.0939	4.5243	3.8984	2.5346	2.5346		1.7799	1.7799	5.3345
H9	2.7408	2.1644	1.0941	4.0112	2.7630	3.0876	2.5362	1.7799		1.7645	4.6005
H10	2.7408	2.1644	1.0941	4.0112	2.7630	2.5362	3.0876	1.7799	1.7645		4.6005
H11	1.9336	3.2296	4.4226	0.9936	2.3512	3.4963	3.4963	5.3345	4.6005	4.6005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.817	C1	C2	H6	107.868
C1	C2	H7	107.868	C1	O4	H11	108.441
C2	C1	O4	110.438	C2	C1	O5	126.814
C2	C3	H8	110.843	C2	C3	H9	110.337
C2	C3	H10	110.337	C3	C2	H6	111.825
C3	C2	H7	111.825	O4	C1	O5	122.748
H6	C2	H7	106.411	H8	C3	H9	108.874
H8	C3	H10	108.874	H9	C3	H10	107.492

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

using model chemistry: HSEh1PBE/3-21G

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	0.656
2	C	-0.551
3	C	-0.618
4	O	-0.577
5	O	-0.490
6	H	0.262
7	H	0.262
8	H	0.214
9	H	0.232
10	H	0.232
11	H	0.376

	x	y	z	Total
	-1.296	-0.051	0.000	1.297
CHELPG
AIM
ESP

	x	y	z
x	5.334	-0.112	0.000
y	-0.112	5.900	0.000
z	0.000	0.000	3.612

<r²>	123.539
(<r²>)^1/2	11.115

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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