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	hartrees
Energy at 0K	-267.129309
Energy at 298.15K	-267.136353
HF Energy	-267.129309
Nuclear repulsion energy	179.662283

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3624	3590	60.10
2	A'	3070	3041	8.29
3	A'	2987	2959	14.75
4	A'	2972	2944	6.41
5	A'	1801	1784	271.97
6	A'	1425	1411	26.43
7	A'	1378	1365	55.82
8	A'	1374	1361	31.57
9	A'	1348	1335	24.85
10	A'	1252	1240	1.95
11	A'	1140	1129	195.56
12	A'	1083	1073	48.21
13	A'	988	979	8.96
14	A'	820	812	14.41
15	A'	600	594	17.35
16	A'	463	458	22.86
17	A'	246	243	3.48
18	A"	3065	3036	7.29
19	A"	3004	2976	0.35
20	A"	1413	1400	10.68
21	A"	1220	1209	0.33
22	A"	1058	1048	0.16
23	A"	782	775	22.14
24	A"	651	645	73.18
25	A"	504	499	22.57
26	A"	191	189	0.02
27	A"	48	48	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.559	0.000
C2	-0.607	-0.798	0.000
C3	0.423	-1.889	0.000
O4	-0.931	1.527	0.000
O5	1.181	0.800	0.000
H6	-1.279	-0.857	0.873
H7	-1.279	-0.857	-0.873
H8	-0.049	-2.880	0.000
H9	1.074	-1.813	-0.881
H10	1.074	-1.813	0.881
H11	-0.437	2.374	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.4862	2.4837	1.3440	1.2058	2.0979	2.0979	3.4385	2.7489	2.7489	1.8669
C2	1.4862		1.5007	2.3478	2.3983	1.1028	1.1028	2.1554	2.1527	2.1527	3.1761
C3	2.4837	1.5007		3.6750	2.7933	2.1734	2.1734	1.0975	1.0980	1.0980	4.3483
O4	1.3440	2.3478	3.6750		2.2347	2.5628	2.5628	4.4946	3.9948	3.9948	0.9803
O5	1.2058	2.3983	2.7933	2.2347		3.0919	3.0919	3.8795	2.7599	2.7599	2.2574
H6	2.0979	1.1028	2.1734	2.5628	3.0919		1.7453	2.5231	3.0865	2.5397	3.4508
H7	2.0979	1.1028	2.1734	2.5628	3.0919	1.7453		2.5231	2.5397	3.0865	3.4508
H8	3.4385	2.1554	1.0975	4.4946	3.8795	2.5231	2.5231		1.7814	1.7814	5.2676
H9	2.7489	2.1527	1.0980	3.9948	2.7599	3.0865	2.5397	1.7814		1.7628	4.5376
H10	2.7489	2.1527	1.0980	3.9948	2.7599	2.5397	3.0865	1.7814	1.7628		4.5376
H11	1.8669	3.1761	4.3483	0.9803	2.2574	3.4508	3.4508	5.2676	4.5376	4.5376

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.507	C1	C2	H6	107.327
C1	C2	H7	107.327	C1	O4	H11	105.815
C2	C1	O4	112.008	C2	C1	O5	125.654
C2	C3	H8	111.157	C2	C3	H9	110.912
C2	C3	H10	110.912	C3	C2	H6	112.289
C3	C2	H7	112.289	O4	C1	O5	122.338
H6	C2	H7	104.620	H8	C3	H9	108.462
H8	C3	H10	108.462	H9	C3	H10	106.785

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

using model chemistry: LSDA/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	0.508
2	C	-0.131
3	C	-0.549
4	O	-0.308
5	O	-0.644
6	H	0.186
7	H	0.186
8	H	0.175
9	H	0.198
10	H	0.198
11	H	0.179

	x	y	z	Total
	-1.604	-0.381	0.000	1.649
CHELPG
AIM
ESP

	x	y	z
x	7.494	-0.176	0.000
y	-0.176	8.381	0.000
z	0.000	0.000	5.652

<r²>	121.996
(<r²>)^1/2	11.045

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

using model chemistry: LSDA/aug-cc-pVTZ

States and conformations

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