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	hartrees
Energy at 0K	-265.356788
Energy at 298.15K	-265.364200
HF Energy	-265.356788
Nuclear repulsion energy	178.732011

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3871	3494	66.45
2	A'	3281	2961	21.54
3	A'	3229	2915	4.27
4	A'	3219	2905	21.17
5	A'	1963	1771	254.41
6	A'	1668	1506	10.42
7	A'	1624	1466	26.42
8	A'	1589	1434	12.57
9	A'	1527	1378	59.83
10	A'	1442	1302	11.53
11	A'	1243	1122	226.68
12	A'	1181	1066	132.59
13	A'	1063	959	5.20
14	A'	859	776	9.24
15	A'	662	598	29.43
16	A'	497	449	32.00
17	A'	271	245	3.13
18	A"	3290	2969	21.85
19	A"	3258	2940	0.16
20	A"	1669	1506	7.67
21	A"	1422	1284	0.61
22	A"	1244	1123	1.44
23	A"	904	816	29.80
24	A"	683	616	151.41
25	A"	560	506	54.02
26	A"	217	196	0.00
27	A"	73	66	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.560	0.000
C2	-0.605	-0.814	0.000
C3	0.474	-1.900	0.000
O4	-0.966	1.515	0.000
O5	1.171	0.834	0.000
H6	-1.248	-0.890	0.870
H7	-1.248	-0.890	-0.870
H8	0.021	-2.884	0.000
H9	1.106	-1.808	-0.874
H10	1.106	-1.808	0.874
H11	-0.590	2.407	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5011	2.5056	1.3587	1.2023	2.1010	2.1010	3.4438	2.7562	2.7562	1.9393
C2	1.5011		1.5312	2.3569	2.4223	1.0841	1.0841	2.1624	2.1630	2.1630	3.2213
C3	2.5056	1.5312		3.7068	2.8217	2.1777	2.1777	1.0828	1.0822	1.0822	4.4372
O4	1.3587	2.3569	3.7068		2.2430	2.5725	2.5725	4.5083	4.0130	4.0130	0.9685
O5	1.2023	2.4223	2.8217	2.2430		3.0944	3.0944	3.8914	2.7844	2.7844	2.3610
H6	2.1010	1.0841	2.1777	2.5725	3.0944		1.7392	2.5184	3.0696	2.5261	3.4727
H7	2.1010	1.0841	2.1777	2.5725	3.0944	1.7392		2.5184	2.5261	3.0696	3.4727
H8	3.4438	2.1624	1.0828	4.5083	3.8914	2.5184	2.5184		1.7594	1.7594	5.3263
H9	2.7562	2.1630	1.0822	4.0130	2.7844	3.0696	2.5261	1.7594		1.7485	4.6274
H10	2.7562	2.1630	1.0822	4.0130	2.7844	2.5261	3.0696	1.7594	1.7485		4.6274
H11	1.9393	3.2213	4.4372	0.9685	2.3610	3.4727	3.4727	5.3263	4.6274	4.6274

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.440	C1	C2	H6	107.630
C1	C2	H7	107.630	C1	O4	H11	111.779
C2	C1	O4	110.905	C2	C1	O5	126.935
C2	C3	H8	110.462	C2	C3	H9	110.541
C2	C3	H10	110.541	C3	C2	H6	111.611
C3	C2	H7	111.611	O4	C1	O5	122.160
H6	C2	H7	106.672	H8	C3	H9	108.722
H8	C3	H10	108.722	H9	C3	H10	107.779

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

using model chemistry: HF/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	0.872
2	C	-0.555
3	C	-0.579
4	O	-0.719
5	O	-0.607
6	H	0.262
7	H	0.262
8	H	0.207
9	H	0.224
10	H	0.224
11	H	0.410

	x	y	z	Total
	-1.476	-0.326	0.000	1.512
CHELPG
AIM
ESP

	x	y	z
x	5.097	-0.050	0.000
y	-0.050	5.318	0.000
z	0.000	0.000	3.506

<r²>	123.396
(<r²>)^1/2	11.108

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

using model chemistry: HF/3-21G*

States and conformations

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