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	hartrees
Energy at 0K	-266.945077
Energy at 298.15K	-266.952508
HF Energy	-266.945077
Nuclear repulsion energy	180.043344

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4102	3727	112.36
2	A'	3246	2950	34.68
3	A'	3193	2901	6.68
4	A'	3183	2892	32.57
5	A'	1999	1816	407.15
6	A'	1622	1473	13.99
7	A'	1590	1444	10.19
8	A'	1558	1415	20.32
9	A'	1534	1394	57.26
10	A'	1423	1293	5.49
11	A'	1293	1175	312.43
12	A'	1176	1069	47.01
13	A'	1074	976	1.11
14	A'	880	800	10.22
15	A'	674	612	29.13
16	A'	503	457	20.56
17	A'	270	245	2.97
18	A"	3260	2962	38.86
19	A"	3221	2927	3.85
20	A"	1612	1465	6.30
21	A"	1395	1267	0.09
22	A"	1216	1105	2.37
23	A"	883	802	20.38
24	A"	685	622	113.49
25	A"	556	506	37.77
26	A"	233	212	0.02
27	A"	56	51	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.575	0.000
C2	-0.592	-0.809	0.000
C3	0.456	-1.912	0.000
O4	-0.943	1.515	0.000
O5	1.152	0.841	0.000
H6	-1.241	-0.880	0.867
H7	-1.241	-0.880	-0.867
H8	-0.029	-2.881	0.000
H9	1.091	-1.847	-0.874
H10	1.091	-1.847	0.874
H11	-0.526	2.365	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5058	2.5289	1.3316	1.1821	2.0993	2.0993	3.4568	2.7968	2.7968	1.8654
C2	1.5058		1.5212	2.3509	2.4007	1.0850	1.0850	2.1471	2.1616	2.1616	3.1751
C3	2.5289	1.5212		3.7019	2.8397	2.1672	2.1672	1.0838	1.0825	1.0825	4.3885
O4	1.3316	2.3509	3.7019		2.2010	2.5639	2.5639	4.4906	4.0257	4.0257	0.9470
O5	1.1821	2.4007	2.8397	2.2010		3.0719	3.0719	3.9051	2.8272	2.8272	2.2666
H6	2.0993	1.0850	2.1672	2.5639	3.0719		1.7330	2.4955	3.0666	2.5247	3.4336
H7	2.0993	1.0850	2.1672	2.5639	3.0719	1.7330		2.4955	2.5247	3.0666	3.4336
H8	3.4568	2.1471	1.0838	4.4906	3.9051	2.4955	2.4955		1.7574	1.7574	5.2700
H9	2.7968	2.1616	1.0825	4.0257	2.8272	3.0666	2.5247	1.7574		1.7485	4.5957
H10	2.7968	2.1616	1.0825	4.0257	2.8272	2.5247	3.0666	1.7574	1.7485		4.5957
H11	1.8654	3.1751	4.3885	0.9470	2.2666	3.4336	3.4336	5.2700	4.5957	4.5957

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.328	C1	C2	H6	107.133
C1	C2	H7	107.133	C1	O4	H11	108.734
C2	C1	O4	111.755	C2	C1	O5	126.126
C2	C3	H8	109.887	C2	C3	H9	111.125
C2	C3	H10	111.125	C3	C2	H6	111.424
C3	C2	H7	111.424	O4	C1	O5	122.119
H6	C2	H7	105.995	H8	C3	H9	108.437
H8	C3	H10	108.437	H9	C3	H10	107.734

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

using model chemistry: HF/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	0.349
2	C	-0.125
3	C	-0.230
4	O	-0.357
5	O	-0.425
6	H	0.106
7	H	0.106
8	H	0.091
9	H	0.087
10	H	0.087
11	H	0.309

	x	y	z	Total
	-1.715	-0.480	0.000	1.781
CHELPG
AIM
ESP

	x	y	z
x	6.073	-0.052	0.000
y	-0.052	6.168	0.000
z	0.000	0.000	4.589

<r²>	122.848
(<r²>)^1/2	11.084

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

using model chemistry: HF/TZVP

States and conformations

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