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	hartrees
Energy at 0K	-268.396112
Energy at 298.15K	-268.403092
HF Energy	-268.396112
Nuclear repulsion energy	176.416656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3601	3587	29.16
2	A'	3032	3020	26.81
3	A'	2972	2961	23.03
4	A'	2960	2948	13.74
5	A'	1745	1738	235.97
6	A'	1469	1463	8.77
7	A'	1426	1421	14.75
8	A'	1384	1379	6.01
9	A'	1350	1345	26.18
10	A'	1271	1266	0.15
11	A'	1111	1107	188.38
12	A'	1037	1033	120.65
13	A'	980	976	1.35
14	A'	779	776	10.39
15	A'	591	589	14.55
16	A'	450	448	19.31
17	A'	245	244	2.45
18	A"	3038	3026	28.96
19	A"	2982	2970	5.89
20	A"	1462	1456	7.21
21	A"	1247	1242	0.01
22	A"	1079	1075	0.11
23	A"	793	790	15.21
24	A"	651	649	82.77
25	A"	504	502	20.15
26	A"	199	198	0.01
27	A"	27	27	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.578	0.000
C2	-0.592	-0.827	0.000
C3	0.473	-1.935	0.000
O4	-0.992	1.532	0.000
O5	1.182	0.864	0.000
H6	-1.256	-0.905	0.876
H7	-1.256	-0.905	-0.876
H8	-0.005	-2.925	0.000
H9	1.119	-1.863	-0.885
H10	1.119	-1.863	0.885
H11	-0.529	2.395	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5245	2.5574	1.3763	1.2164	2.1315	2.1315	3.5026	2.8270	2.8270	1.8923
C2	1.5245		1.5372	2.3924	2.4509	1.1019	1.1019	2.1783	2.1870	2.1870	3.2225
C3	2.5574	1.5372		3.7640	2.8876	2.1949	2.1949	1.0989	1.0979	1.0979	4.4446
O4	1.3763	2.3924	3.7640		2.2748	2.6029	2.6029	4.5645	4.0942	4.0942	0.9797
O5	1.2164	2.4509	2.8876	2.2748		3.1368	3.1368	3.9702	2.8672	2.8672	2.2960
H6	2.1315	1.1019	2.1949	2.6029	3.1368		1.7523	2.5319	3.1075	2.5604	3.4908
H7	2.1315	1.1019	2.1949	2.6029	3.1368	1.7523		2.5319	2.5604	3.1075	3.4908
H8	3.5026	2.1783	1.0989	4.5645	3.9702	2.5319	2.5319		1.7817	1.7817	5.3453
H9	2.8270	2.1870	1.0979	4.0942	2.8672	3.1075	2.5604	1.7817		1.7698	4.6502
H10	2.8270	2.1870	1.0979	4.0942	2.8672	2.5604	3.1075	1.7817	1.7698		4.6502
H11	1.8923	3.2225	4.4446	0.9797	2.2960	3.4908	3.4908	5.3453	4.6502	4.6502

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.291	C1	C2	H6	107.406
C1	C2	H7	107.406	C1	O4	H11	105.631
C2	C1	O4	111.022	C2	C1	O5	126.441
C2	C3	H8	110.346	C2	C3	H9	111.092
C2	C3	H10	111.092	C3	C2	H6	111.481
C3	C2	H7	111.481	O4	C1	O5	122.538
H6	C2	H7	105.344	H8	C3	H9	108.393
H8	C3	H10	108.393	H9	C3	H10	107.411

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

using model chemistry: BLYP/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	0.295
2	C	-0.253
3	C	-0.275
4	O	-0.303
5	O	-0.299
6	H	0.135
7	H	0.135
8	H	0.102
9	H	0.113
10	H	0.113
11	H	0.236

	x	y	z	Total
	-1.396	-0.276	0.000	1.424
CHELPG
AIM
ESP

	x	y	z
x	6.454	-0.218	0.000
y	-0.218	7.380	0.000
z	0.000	0.000	4.642

<r²>	126.596
(<r²>)^1/2	11.251

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

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

States and conformations

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