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	hartrees
Energy at 0K	-266.819988
Energy at 298.15K	-266.827104
HF Energy	-266.819988
Nuclear repulsion energy	177.089888

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3520	3383	16.07
2	A'	3151	3029	15.72
3	A'	3076	2957	6.92
4	A'	3076	2957	15.63
5	A'	1798	1728	168.07
6	A'	1557	1497	11.65
7	A'	1507	1448	27.65
8	A'	1466	1409	18.57
9	A'	1414	1359	44.65
10	A'	1341	1289	0.90
11	A'	1147	1102	137.82
12	A'	1083	1041	152.40
13	A'	1027	988	6.66
14	A'	811	780	10.37
15	A'	609	585	15.76
16	A'	465	447	29.09
17	A'	251	241	3.01
18	A"	3154	3031	16.45
19	A"	3109	2989	0.87
20	A"	1556	1496	9.79
21	A"	1316	1265	0.31
22	A"	1143	1098	0.02
23	A"	836	804	22.99
24	A"	667	641	119.68
25	A"	531	511	34.40
26	A"	193	185	0.00
27	A"	37	36	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.558	0.000
C2	-0.608	-0.821	0.000
C3	0.477	-1.899	0.000
O4	-0.991	1.518	0.000
O5	1.192	0.839	0.000
H6	-1.260	-0.901	0.879
H7	-1.260	-0.901	-0.879
H8	0.030	-2.898	0.000
H9	1.115	-1.797	-0.883
H10	1.115	-1.797	0.883
H11	-0.558	2.413	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5078	2.5034	1.3794	1.2247	2.1195	2.1195	3.4569	2.7522	2.7522	1.9365
C2	1.5078		1.5295	2.3700	2.4490	1.0976	1.0976	2.1729	2.1689	2.1689	3.2346
C3	2.5034	1.5295		3.7189	2.8301	2.1880	2.1880	1.0947	1.0946	1.0946	4.4345
O4	1.3794	2.3700	3.7189		2.2865	2.5876	2.5876	4.5325	4.0259	4.0259	0.9950
O5	1.2247	2.4490	2.8301	2.2865		3.1331	3.1331	3.9140	2.7816	2.7816	2.3534
H6	2.1195	1.0976	2.1880	2.5876	3.1331		1.7585	2.5350	3.0910	2.5392	3.5001
H7	2.1195	1.0976	2.1880	2.5876	3.1331	1.7585		2.5350	2.5392	3.0910	3.5001
H8	3.4569	2.1729	1.0947	4.5325	3.9140	2.5350	2.5350		1.7807	1.7807	5.3437
H9	2.7522	2.1689	1.0946	4.0259	2.7816	3.0910	2.5392	1.7807		1.7665	4.6159
H10	2.7522	2.1689	1.0946	4.0259	2.7816	2.5392	3.0910	1.7807	1.7665		4.6159
H11	1.9365	3.2346	4.4345	0.9950	2.3534	3.5001	3.5001	5.3437	4.6159	4.6159

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.019	C1	C2	H6	107.837
C1	C2	H7	107.837	C1	O4	H11	108.200
C2	C1	O4	110.262	C2	C1	O5	127.035
C2	C3	H8	110.701	C2	C3	H9	110.387
C2	C3	H10	110.387	C3	C2	H6	111.727
C3	C2	H7	111.727	O4	C1	O5	122.703
H6	C2	H7	106.462	H8	C3	H9	108.849
H8	C3	H10	108.849	H9	C3	H10	107.590

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

using model chemistry: B3PW91/3-21G

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	0.643
2	C	-0.541
3	C	-0.611
4	O	-0.569
5	O	-0.485
6	H	0.259
7	H	0.259
8	H	0.212
9	H	0.230
10	H	0.230
11	H	0.374

	x	y	z	Total
	-1.286	-0.072	0.000	1.288
CHELPG
AIM
ESP

	x	y	z
x	5.367	-0.116	0.000
y	-0.116	5.956	0.000
z	0.000	0.000	3.631

<r²>	124.153
(<r²>)^1/2	11.142

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

using model chemistry: B3PW91/3-21G

States and conformations

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