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	hartrees
Energy at 0K	-268.396046
Energy at 298.15K	-268.403219
HF Energy	-268.396046
Nuclear repulsion energy	178.988902

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3794	3621	38.30
2	A'	3150	3006	25.44
3	A'	3076	2936	17.97
4	A'	3072	2932	18.04
5	A'	1868	1783	292.97
6	A'	1522	1453	15.01
7	A'	1478	1410	18.68
8	A'	1444	1379	17.25
9	A'	1429	1363	51.83
10	A'	1332	1271	1.27
11	A'	1200	1146	268.90
12	A'	1108	1057	44.78
13	A'	1028	981	2.87
14	A'	835	797	13.43
15	A'	625	597	21.98
16	A'	473	452	21.82
17	A'	251	240	2.76
18	A"	3155	3012	26.67
19	A"	3103	2962	4.48
20	A"	1517	1447	9.48
21	A"	1299	1240	0.15
22	A"	1123	1071	0.48
23	A"	823	785	26.15
24	A"	690	659	106.15
25	A"	529	505	23.23
26	A"	212	202	0.00
27	A"	39	37	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.570	0.000
C2	-0.596	-0.810	0.000
C3	0.452	-1.907	0.000
O4	-0.957	1.518	0.000
O5	1.171	0.837	0.000
H6	-1.257	-0.883	0.869
H7	-1.257	-0.883	-0.869
H8	-0.021	-2.890	0.000
H9	1.095	-1.838	-0.878
H10	1.095	-1.838	0.878
H11	-0.505	2.371	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5034	2.5181	1.3470	1.2009	2.1084	2.1084	3.4606	2.7874	2.7874	1.8705
C2	1.5034		1.5166	2.3565	2.4155	1.0944	1.0944	2.1579	2.1645	2.1645	3.1828
C3	2.5181	1.5166		3.7038	2.8371	2.1737	2.1737	1.0912	1.0905	1.0905	4.3840
O4	1.3470	2.3565	3.7038		2.2338	2.5709	2.5709	4.5070	4.0307	4.0307	0.9650
O5	1.2009	2.4155	2.8371	2.2338		3.0995	3.0995	3.9137	2.8168	2.8168	2.2718
H6	2.1084	1.0944	2.1737	2.5709	3.0995		1.7376	2.5127	3.0816	2.5389	3.4507
H7	2.1084	1.0944	2.1737	2.5709	3.0995	1.7376		2.5127	2.5389	3.0816	3.4507
H8	3.4606	2.1579	1.0912	4.5070	3.9137	2.5127	2.5127		1.7676	1.7676	5.2838
H9	2.7874	2.1645	1.0905	4.0307	2.8168	3.0816	2.5389	1.7676		1.7557	4.5879
H10	2.7874	2.1645	1.0905	4.0307	2.8168	2.5389	3.0816	1.7676	1.7557		4.5879
H11	1.8705	3.1828	4.3840	0.9650	2.2718	3.4507	3.4507	5.2838	4.5879	4.5879

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.986	C1	C2	H6	107.461
C1	C2	H7	107.461	C1	O4	H11	106.841
C2	C1	O4	111.412	C2	C1	O5	126.191
C2	C3	H8	110.624	C2	C3	H9	111.197
C2	C3	H10	111.197	C3	C2	H6	111.699
C3	C2	H7	111.699	O4	C1	O5	122.397
H6	C2	H7	105.096	H8	C3	H9	108.229
H8	C3	H10	108.229	H9	C3	H10	107.224

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

using model chemistry: mPW1PW91/6-311G*

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	0.454
2	C	-0.547
3	C	-0.653
4	O	-0.519
5	O	-0.347
6	H	0.255
7	H	0.255
8	H	0.225
9	H	0.236
10	H	0.236
11	H	0.403

	x	y	z	Total
	-1.458	-0.185	0.000	1.469
CHELPG
AIM
ESP

	x	y	z
x	6.068	-0.135	0.000
y	-0.135	6.601	0.000
z	0.000	0.000	4.369

<r²>	123.125
(<r²>)^1/2	11.096

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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