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	hartrees
Energy at 0K	-266.964473
Energy at 298.15K	-266.971913
HF Energy	-266.964473
Nuclear repulsion energy	180.190051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4112	3727	115.13
2	A'	3238	2935	33.88
3	A'	3184	2886	5.96
4	A'	3177	2879	34.87
5	A'	1992	1806	394.13
6	A'	1620	1468	13.38
7	A'	1586	1437	11.11
8	A'	1555	1410	22.58
9	A'	1534	1391	51.32
10	A'	1422	1289	7.60
11	A'	1292	1171	300.14
12	A'	1175	1065	45.47
13	A'	1074	973	0.83
14	A'	880	798	9.97
15	A'	671	608	29.49
16	A'	502	455	19.43
17	A'	269	243	3.30
18	A"	3252	2947	37.22
19	A"	3210	2909	4.21
20	A"	1610	1459	6.07
21	A"	1394	1263	0.21
22	A"	1215	1101	2.08
23	A"	884	801	19.89
24	A"	689	625	97.20
25	A"	558	506	36.09
26	A"	234	212	0.01
27	A"	65	59	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.570	0.000
C2	-0.596	-0.807	0.000
C3	0.444	-1.915	0.000
O4	-0.928	1.524	0.000
O5	1.150	0.835	0.000
H6	-1.247	-0.868	0.864
H7	-1.247	-0.868	-0.864
H8	-0.044	-2.880	0.000
H9	1.079	-1.852	-0.873
H10	1.079	-1.852	0.873
H11	-0.486	2.359	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5002	2.5240	1.3306	1.1805	2.0906	2.0906	3.4506	2.7911	2.7911	1.8537
C2	1.5002		1.5198	2.3539	2.3970	1.0839	1.0839	2.1459	2.1585	2.1585	3.1674
C3	2.5240	1.5198		3.7020	2.8388	2.1686	2.1686	1.0820	1.0810	1.0810	4.3736
O4	1.3306	2.3539	3.7020		2.1894	2.5632	2.5632	4.4919	4.0227	4.0227	0.9447
O5	1.1805	2.3970	2.8388	2.1894		3.0652	3.0652	3.9025	2.8258	2.8258	2.2362
H6	2.0906	1.0839	2.1686	2.5632	3.0652		1.7289	2.4988	3.0651	2.5252	3.4263
H7	2.0906	1.0839	2.1686	2.5632	3.0652	1.7289		2.4988	2.5252	3.0651	3.4263
H8	3.4506	2.1459	1.0820	4.4919	3.9025	2.4988	2.4988		1.7550	1.7550	5.2578
H9	2.7911	2.1585	1.0810	4.0227	2.8258	3.0651	2.5252	1.7550		1.7457	4.5760
H10	2.7911	2.1585	1.0810	4.0227	2.8258	2.5252	3.0651	1.7550	1.7457		4.5760
H11	1.8537	3.1674	4.3736	0.9447	2.2362	3.4263	3.4263	5.2578	4.5760	4.5760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.389	C1	C2	H6	106.895
C1	C2	H7	106.895	C1	O4	H11	107.914
C2	C1	O4	112.373	C2	C1	O5	126.382
C2	C3	H8	109.994	C2	C3	H9	111.064
C2	C3	H10	111.064	C3	C2	H6	111.702
C3	C2	H7	111.702	O4	C1	O5	121.245
H6	C2	H7	105.801	H8	C3	H9	108.462
H8	C3	H10	108.462	H9	C3	H10	107.702

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

using model chemistry: HF/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	0.500
2	C	-0.074
3	C	-0.148
4	O	-0.380
5	O	-0.450
6	H	0.064
7	H	0.064
8	H	0.063
9	H	0.063
10	H	0.063
11	H	0.236

	x	y	z	Total
	-1.746	-0.452	0.000	1.803
CHELPG
AIM
ESP

	x	y	z
x	6.212	-0.101	0.000
y	-0.101	6.559	0.000
z	0.000	0.000	4.784

<r²>	122.611
(<r²>)^1/2	11.073

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

using model chemistry: HF/Def2TZVPP

States and conformations

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