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	hartrees
Energy at 0K	-268.363628
Energy at 298.15K	-268.370776
HF Energy	-268.363628
Nuclear repulsion energy	178.579151

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3757	3617	34.91
2	A'	3131	3014	25.33
3	A'	3059	2945	19.47
4	A'	3054	2940	17.00
5	A'	1849	1780	284.68
6	A'	1514	1458	13.88
7	A'	1470	1415	18.63
8	A'	1433	1379	8.50
9	A'	1418	1365	55.20
10	A'	1322	1273	1.06
11	A'	1186	1142	263.40
12	A'	1097	1056	53.20
13	A'	1021	983	2.43
14	A'	827	796	13.12
15	A'	620	597	20.67
16	A'	470	452	21.68
17	A'	250	241	2.73
18	A"	3138	3021	26.62
19	A"	3084	2969	4.67
20	A"	1509	1453	9.42
21	A"	1292	1243	0.14
22	A"	1116	1075	0.41
23	A"	819	788	25.27
24	A"	687	661	104.83
25	A"	527	507	23.37
26	A"	211	203	0.00
27	A"	38	36	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.571	0.000
C2	-0.594	-0.813	0.000
C3	0.455	-1.912	0.000
O4	-0.962	1.520	0.000
O5	1.172	0.843	0.000
H6	-1.256	-0.887	0.870
H7	-1.256	-0.887	-0.870
H8	-0.020	-2.896	0.000
H9	1.099	-1.844	-0.879
H10	1.099	-1.844	0.879
H11	-0.510	2.376	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5061	2.5247	1.3514	1.2033	2.1119	2.1119	3.4676	2.7950	2.7950	1.8752
C2	1.5061		1.5195	2.3619	2.4210	1.0959	1.0959	2.1611	2.1682	2.1682	3.1897
C3	2.5247	1.5195		3.7134	2.8470	2.1765	2.1765	1.0928	1.0918	1.0918	4.3951
O4	1.3514	2.3619	3.7134		2.2392	2.5760	2.5760	4.5159	4.0418	4.0418	0.9676
O5	1.2033	2.4210	2.8470	2.2392		3.1058	3.1058	3.9248	2.8279	2.8279	2.2757
H6	2.1119	1.0959	2.1765	2.5760	3.1058		1.7398	2.5148	3.0858	2.5422	3.4578
H7	2.1119	1.0959	2.1765	2.5760	3.1058	1.7398		2.5148	2.5422	3.0858	3.4578
H8	3.4676	2.1611	1.0928	4.5159	3.9248	2.5148	2.5148		1.7699	1.7699	5.2947
H9	2.7950	2.1682	1.0918	4.0418	2.8279	3.0858	2.5422	1.7699		1.7584	4.6005
H10	2.7950	2.1682	1.0918	4.0418	2.8279	2.5422	3.0858	1.7699	1.7584		4.6005
H11	1.8752	3.1897	4.3951	0.9676	2.2757	3.4578	3.4578	5.2947	4.6005	4.6005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.114	C1	C2	H6	107.471
C1	C2	H7	107.471	C1	O4	H11	106.751
C2	C1	O4	111.380	C2	C1	O5	126.283
C2	C3	H8	110.580	C2	C3	H9	111.204
C2	C3	H10	111.204	C3	C2	H6	111.630
C3	C2	H7	111.630	O4	C1	O5	122.337
H6	C2	H7	105.083	H8	C3	H9	108.224
H8	C3	H10	108.224	H9	C3	H10	107.269

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

using model chemistry: B3PW91/6-311G*

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	0.444
2	C	-0.540
3	C	-0.649
4	O	-0.513
5	O	-0.341
6	H	0.253
7	H	0.253
8	H	0.224
9	H	0.234
10	H	0.234
11	H	0.401

	x	y	z	Total
	-1.447	-0.193	0.000	1.460
CHELPG
AIM
ESP

	x	y	z
x	6.114	-0.142	0.000
y	-0.142	6.681	0.000
z	0.000	0.000	4.391

<r²>	123.655
(<r²>)^1/2	11.120

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

using model chemistry: B3PW91/6-311G*

States and conformations

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