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	hartrees
Energy at 0K	-268.174248
Energy at 298.15K	-268.181409
HF Energy	-268.174248
Nuclear repulsion energy	179.002630

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3818	3663	62.33
2	A'	3147	3019	19.68
3	A'	3068	2943	17.34
4	A'	3064	2940	12.24
5	A'	1868	1792	285.79
6	A'	1498	1438	16.48
7	A'	1455	1396	17.35
8	A'	1431	1373	45.32
9	A'	1412	1354	35.17
10	A'	1315	1262	0.08
11	A'	1191	1143	251.47
12	A'	1102	1057	41.57
13	A'	1021	980	3.83
14	A'	835	801	14.10
15	A'	624	599	21.47
16	A'	473	454	20.70
17	A'	251	240	2.93
18	A"	3150	3022	20.33
19	A"	3098	2972	3.09
20	A"	1490	1429	8.99
21	A"	1280	1228	0.11
22	A"	1109	1064	0.41
23	A"	817	784	22.43
24	A"	669	642	88.49
25	A"	523	502	24.79
26	A"	204	195	0.01
27	A"	45	43	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.570	0.000
C2	-0.598	-0.809	0.000
C3	0.448	-1.907	0.000
O4	-0.954	1.521	0.000
O5	1.173	0.831	0.000
H6	-1.259	-0.876	0.871
H7	-1.259	-0.876	-0.871
H8	-0.027	-2.891	0.000
H9	1.091	-1.834	-0.879
H10	1.091	-1.834	0.879
H11	-0.488	2.367	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5031	2.5174	1.3471	1.2014	2.1064	2.1064	3.4609	2.7831	2.7831	1.8625
C2	1.5031		1.5167	2.3574	2.4138	1.0957	1.0957	2.1586	2.1630	2.1630	3.1784
C3	2.5174	1.5167		3.7040	2.8327	2.1762	2.1762	1.0924	1.0919	1.0919	4.3759
O4	1.3471	2.3574	3.7040		2.2355	2.5695	2.5695	4.5084	4.0269	4.0269	0.9657
O5	1.2014	2.4138	2.8327	2.2355		3.0967	3.0967	3.9107	2.8083	2.8083	2.2623
H6	2.1064	1.0957	2.1762	2.5695	3.0967		1.7423	2.5167	3.0832	2.5381	3.4463
H7	2.1064	1.0957	2.1762	2.5695	3.0967	1.7423		2.5167	2.5381	3.0832	3.4463
H8	3.4609	2.1586	1.0924	4.5084	3.9107	2.5167	2.5167		1.7720	1.7720	5.2784
H9	2.7831	2.1630	1.0919	4.0269	2.8083	3.0832	2.5381	1.7720		1.7589	4.5742
H10	2.7831	2.1630	1.0919	4.0269	2.8083	2.5381	3.0832	1.7720	1.7589		4.5742
H11	1.8625	3.1784	4.3759	0.9657	2.2623	3.4463	3.4463	5.2784	4.5742	4.5742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.942	C1	C2	H6	107.255
C1	C2	H7	107.255	C1	O4	H11	106.111
C2	C1	O4	111.486	C2	C1	O5	126.009
C2	C3	H8	110.599	C2	C3	H9	110.978
C2	C3	H10	110.978	C3	C2	H6	111.812
C3	C2	H7	111.812	O4	C1	O5	122.505
H6	C2	H7	105.325	H8	C3	H9	108.434
H8	C3	H10	108.434	H9	C3	H10	107.301

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

using model chemistry: PBE1PBE/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	0.369
2	C	-0.335
3	C	-0.329
4	O	-0.332
5	O	-0.345
6	H	0.162
7	H	0.162
8	H	0.124
9	H	0.136
10	H	0.136
11	H	0.252

	x	y	z	Total
	-1.497	-0.236	0.000	1.516
CHELPG
AIM
ESP

	x	y	z
x	6.152	-0.143	0.000
y	-0.143	6.738	0.000
z	0.000	0.000	4.476

<r²>	123.021
(<r²>)^1/2	11.091

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

using model chemistry: PBE1PBE/6-311G**

States and conformations

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