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	hartrees
Energy at 0K	-268.514226
Energy at 298.15K	-268.521369
HF Energy	-268.514226
Nuclear repulsion energy	178.255262

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3738	3617	60.86
2	A'	3107	3006	19.86
3	A'	3045	2946	19.74
4	A'	3036	2938	10.95
5	A'	1807	1749	295.89
6	A'	1504	1455	9.28
7	A'	1461	1414	15.89
8	A'	1423	1377	3.70
9	A'	1402	1356	42.33
10	A'	1303	1261	4.69
11	A'	1159	1121	226.97
12	A'	1080	1045	98.27
13	A'	1012	979	0.65
14	A'	813	786	9.23
15	A'	612	593	16.52
16	A'	466	451	19.27
17	A'	250	242	2.88
18	A"	3114	3012	20.57
19	A"	3060	2961	2.87
20	A"	1496	1447	7.04
21	A"	1288	1246	0.11
22	A"	1114	1077	0.37
23	A"	815	788	14.95
24	A"	649	627	81.21
25	A"	520	503	24.96
26	A"	206	199	0.01
27	A"	51	49	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.572	0.000
C2	-0.589	-0.816	0.000
C3	0.459	-1.920	0.000
O4	-0.969	1.523	0.000
O5	1.172	0.849	0.000
H6	-1.248	-0.889	0.869
H7	-1.248	-0.889	-0.869
H8	-0.023	-2.897	0.000
H9	1.100	-1.853	-0.878
H10	1.100	-1.853	0.878
H11	-0.522	2.383	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5083	2.5342	1.3575	1.2040	2.1091	2.1091	3.4696	2.8043	2.8043	1.8844
C2	1.5083		1.5225	2.3700	2.4237	1.0927	1.0927	2.1569	2.1679	2.1679	3.1996
C3	2.5342	1.5225		3.7277	2.8594	2.1754	2.1754	1.0897	1.0889	1.0889	4.4134
O4	1.3575	2.3700	3.7277		2.2440	2.5793	2.5793	4.5206	4.0560	4.0560	0.9684
O5	1.2040	2.4237	2.8594	2.2440		3.1035	3.1035	3.9323	2.8425	2.8425	2.2851
H6	2.1091	1.0927	2.1754	2.5793	3.1035		1.7375	2.5077	3.0811	2.5381	3.4622
H7	2.1091	1.0927	2.1754	2.5793	3.1035	1.7375		2.5077	2.5381	3.0811	3.4622
H8	3.4696	2.1569	1.0897	4.5206	3.9323	2.5077	2.5077		1.7667	1.7667	5.3036
H9	2.8043	2.1679	1.0889	4.0560	2.8425	3.0811	2.5381	1.7667		1.7563	4.6203
H10	2.8043	2.1679	1.0889	4.0560	2.8425	2.5381	3.0811	1.7667	1.7563		4.6203
H11	1.8844	3.1996	4.4134	0.9684	2.2851	3.4622	3.4622	5.3036	4.6203	4.6203

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.476	C1	C2	H6	107.281
C1	C2	H7	107.281	C1	O4	H11	107.032
C2	C1	O4	111.475	C2	C1	O5	126.296
C2	C3	H8	110.217	C2	C3	H9	111.140
C2	C3	H10	111.140	C3	C2	H6	111.514
C3	C2	H7	111.514	O4	C1	O5	122.229
H6	C2	H7	105.317	H8	C3	H9	108.370
H8	C3	H10	108.370	H9	C3	H10	107.493

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	0.499
2	C	-0.031
3	C	-0.599
4	O	-0.343
5	O	-0.643
6	H	0.182
7	H	0.182
8	H	0.186
9	H	0.195
10	H	0.195
11	H	0.176

	x	y	z	Total
	-1.580	-0.511	0.000	1.661
CHELPG
AIM
ESP

	x	y	z
x	7.230	-0.202	0.000
y	-0.202	7.978	0.000
z	0.000	0.000	5.465

<r²>	124.606
(<r²>)^1/2	11.163

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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