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	hartrees
Energy at 0K	-268.201179
Energy at 298.15K	-268.208179
HF Energy	-268.201179
Nuclear repulsion energy	177.431354

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3632	3588	41.39
2	A'	3059	3022	16.77
3	A'	2987	2951	19.60
4	A'	2974	2938	10.43
5	A'	1758	1737	251.72
6	A'	1451	1433	10.31
7	A'	1404	1387	17.38
8	A'	1368	1352	5.29
9	A'	1353	1337	45.97
10	A'	1261	1245	1.40
11	A'	1121	1107	186.84
12	A'	1051	1038	99.28
13	A'	989	977	2.91
14	A'	794	785	10.73
15	A'	592	585	14.21
16	A'	453	448	19.42
17	A'	243	240	2.81
18	A"	3063	3026	17.40
19	A"	3003	2966	2.57
20	A"	1443	1426	7.73
21	A"	1238	1223	0.06
22	A"	1067	1054	0.09
23	A"	786	776	15.45
24	A"	645	637	74.98
25	A"	506	500	21.48
26	A"	201	199	0.01
27	A"	40	39	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.573	0.000
C2	-0.597	-0.817	0.000
C3	0.456	-1.920	0.000
O4	-0.972	1.530	0.000
O5	1.184	0.843	0.000
H6	-1.262	-0.890	0.875
H7	-1.262	-0.890	-0.875
H8	-0.022	-2.908	0.000
H9	1.101	-1.847	-0.885
H10	1.101	-1.847	0.885
H11	-0.503	2.387	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5126	2.5340	1.3640	1.2139	2.1209	2.1209	3.4803	2.8017	2.8017	1.8830
C2	1.5126		1.5254	2.3765	2.4342	1.1014	1.1014	2.1683	2.1744	2.1744	3.2057
C3	2.5340	1.5254		3.7337	2.8566	2.1865	2.1865	1.0974	1.0971	1.0971	4.4127
O4	1.3640	2.3765	3.7337		2.2623	2.5893	2.5893	4.5378	4.0598	4.0598	0.9774
O5	1.2139	2.4342	2.8566	2.2623		3.1225	3.1225	3.9392	2.8325	2.8325	2.2869
H6	2.1209	1.1014	2.1865	2.5893	3.1225		1.7496	2.5248	3.0981	2.5500	3.4760
H7	2.1209	1.1014	2.1865	2.5893	3.1225	1.7496		2.5248	2.5500	3.0981	3.4760
H8	3.4803	2.1683	1.0974	4.5378	3.9392	2.5248	2.5248		1.7802	1.7802	5.3166
H9	2.8017	2.1744	1.0971	4.0598	2.8325	3.0981	2.5500	1.7802		1.7694	4.6134
H10	2.8017	2.1744	1.0971	4.0598	2.8325	2.5500	3.0981	1.7802	1.7694		4.6134
H11	1.8830	3.2057	4.4127	0.9774	2.2869	3.4760	3.4760	5.3166	4.6134	4.6134

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.049	C1	C2	H6	107.417
C1	C2	H7	107.417	C1	O4	H11	105.880
C2	C1	O4	111.302	C2	C1	O5	126.107
C2	C3	H8	110.458	C2	C3	H9	110.965
C2	C3	H10	110.965	C3	C2	H6	111.674
C3	C2	H7	111.674	O4	C1	O5	122.592
H6	C2	H7	105.173	H8	C3	H9	108.426
H8	C3	H10	108.426	H9	C3	H10	107.493

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.223
2	C	-0.126
3	C	-0.231
4	O	-0.238
5	O	-0.277
6	H	0.091
7	H	0.091
8	H	0.082
9	H	0.088
10	H	0.088
11	H	0.208

	x	y	z	Total
	-1.522	-0.378	0.000	1.568
CHELPG
AIM
ESP

	x	y	z
x	7.080	-0.210	0.000
y	-0.210	7.958	0.000
z	0.000	0.000	5.257

<r²>	125.135
(<r²>)^1/2	11.186

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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