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	hartrees
Energy at 0K	-263.390502
Energy at 298.15K	-263.397498
HF Energy	-263.390502
Nuclear repulsion energy	175.898158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4248	3468	8.30
2	A'	3759	3069	0.35
3	A'	3609	2947	0.85
4	A'	3576	2920	1.15
5	A'	2140	1747	86.76
6	A'	1832	1496	3.32
7	A'	1799	1469	1.48
8	A'	1738	1419	3.13
9	A'	1687	1377	19.44
10	A'	1600	1306	4.16
11	A'	1389	1134	142.27
12	A'	1278	1043	21.57
13	A'	1179	962	1.52
14	A'	936	764	3.58
15	A'	640	522	24.51
16	A'	468	382	15.86
17	A'	246	201	0.78
18	A"	3761	3071	0.40
19	A"	3718	3036	0.03
20	A"	1826	1491	1.95
21	A"	1502	1227	0.12
22	A"	1295	1058	0.49
23	A"	936	764	8.29
24	A"	619	506	60.68
25	A"	544	444	37.21
26	A"	210	171	0.00
27	A"	50	41	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.575	0.000
C2	-0.604	-0.845	0.000
C3	0.482	-1.935	0.000
O4	-0.996	1.547	0.000
O5	1.180	0.867	0.000
H6	-1.244	-0.940	0.876
H7	-1.244	-0.940	-0.876
H8	0.025	-2.919	0.000
H9	1.112	-1.846	-0.880
H10	1.112	-1.846	0.880
H11	-0.505	2.407	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5428	2.5551	1.3920	1.2161	2.1467	2.1467	3.4939	2.8053	2.8053	1.9003
C2	1.5428		1.5387	2.4240	2.4731	1.0890	1.0890	2.1675	2.1731	2.1731	3.2532
C3	2.5551	1.5387		3.7825	2.8874	2.1764	2.1764	1.0858	1.0856	1.0856	4.4520
O4	1.3920	2.4240	3.7825		2.2800	2.6485	2.6485	4.5815	4.0903	4.0903	0.9900
O5	1.2161	2.4731	2.8874	2.2800		3.1479	3.1479	3.9588	2.8529	2.8529	2.2824
H6	2.1467	1.0890	2.1764	2.6485	3.1479		1.7527	2.5089	3.0750	2.5243	3.5374
H7	2.1467	1.0890	2.1764	2.6485	3.1479	1.7527		2.5089	2.5243	3.0750	3.5374
H8	3.4939	2.1675	1.0858	4.5815	3.9588	2.5089	2.5089		1.7632	1.7632	5.3521
H9	2.8053	2.1731	1.0856	4.0903	2.8529	3.0750	2.5243	1.7632		1.7593	4.6339
H10	2.8053	2.1731	1.0856	4.0903	2.8529	2.5243	3.0750	1.7632	1.7593		4.6339
H11	1.9003	3.2532	4.4520	0.9900	2.2824	3.5374	3.5374	5.3521	4.6339	4.6339

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.021	C1	C2	H6	108.066
C1	C2	H7	108.066	C1	O4	H11	104.575
C2	C1	O4	111.263	C2	C1	O5	126.979
C2	C3	H8	110.153	C2	C3	H9	110.609
C2	C3	H10	110.609	C3	C2	H6	110.670
C3	C2	H7	110.670	O4	C1	O5	121.758
H6	C2	H7	107.170	H8	C3	H9	108.583
H8	C3	H10	108.583	H9	C3	H10	108.238

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

using model chemistry: HF/STO-3G

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	0.310
2	C	-0.122
3	C	-0.175
4	O	-0.295
5	O	-0.272
6	H	0.076
7	H	0.076
8	H	0.064
9	H	0.068
10	H	0.068
11	H	0.202

	x	y	z	Total
	-0.708	-0.319	0.000	0.776
CHELPG
AIM
ESP

	x	y	z
x	3.262	0.075	0.000
y	0.075	3.547	0.000
z	0.000	0.000	1.885

<r²>	125.793
(<r²>)^1/2	11.216

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

using model chemistry: HF/STO-3G

States and conformations

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