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	hartrees
Energy at 0K	-266.867971
Energy at 298.15K	-266.875393
HF Energy	-266.867971
Nuclear repulsion energy	179.718613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4125	3730	120.17
2	A'	3264	2952	33.63
3	A'	3205	2898	6.27
4	A'	3196	2890	36.83
5	A'	2005	1813	422.00
6	A'	1623	1468	15.49
7	A'	1590	1438	11.68
8	A'	1565	1415	27.83
9	A'	1539	1391	58.60
10	A'	1420	1284	11.73
11	A'	1301	1176	305.03
12	A'	1181	1068	37.56
13	A'	1079	976	1.32
14	A'	885	800	9.23
15	A'	668	604	32.25
16	A'	502	454	21.66
17	A'	268	242	3.27
18	A"	3279	2965	35.57
19	A"	3236	2926	4.54
20	A"	1615	1460	6.06
21	A"	1394	1260	0.10
22	A"	1214	1098	2.20
23	A"	883	798	21.73
24	A"	693	626	117.84
25	A"	557	504	36.22
26	A"	230	208	0.01
27	A"	62	56	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.575	0.000
C2	-0.597	-0.808	0.000
C3	0.448	-1.916	0.000
O4	-0.938	1.520	0.000
O5	1.160	0.837	0.000
H6	-1.247	-0.875	0.867
H7	-1.247	-0.875	-0.867
H8	-0.041	-2.884	0.000
H9	1.084	-1.854	-0.875
H10	1.084	-1.854	0.875
H11	-0.518	2.370	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5062	2.5314	1.3317	1.1893	2.1007	2.1007	3.4600	2.8006	2.8006	1.8679
C2	1.5062		1.5231	2.3529	2.4066	1.0863	1.0863	2.1498	2.1647	2.1647	3.1788
C3	2.5314	1.5231		3.7055	2.8438	2.1702	2.1702	1.0849	1.0835	1.0835	4.3935
O4	1.3317	2.3529	3.7055		2.2069	2.5666	2.5666	4.4952	4.0302	4.0302	0.9483
O5	1.1893	2.4066	2.8438	2.2069		3.0793	3.0793	3.9106	2.8310	2.8310	2.2725
H6	2.1007	1.0863	2.1702	2.5666	3.0793		1.7340	2.4987	3.0707	2.5289	3.4378
H7	2.1007	1.0863	2.1702	2.5666	3.0793	1.7340		2.4987	2.5289	3.0707	3.4378
H8	3.4600	2.1498	1.0849	4.4952	3.9106	2.4987	2.4987		1.7587	1.7587	5.2761
H9	2.8006	2.1647	1.0835	4.0302	2.8310	3.0707	2.5289	1.7587		1.7499	4.6016
H10	2.8006	2.1647	1.0835	4.0302	2.8310	2.5289	3.0707	1.7587	1.7499		4.6016
H11	1.8679	3.1788	4.3935	0.9483	2.2725	3.4378	3.4378	5.2761	4.6016	4.6016

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.356	C1	C2	H6	107.138
C1	C2	H7	107.138	C1	O4	H11	108.854
C2	C1	O4	111.867	C2	C1	O5	126.054
C2	C3	H8	109.896	C2	C3	H9	111.167
C2	C3	H10	111.167	C3	C2	H6	111.446
C3	C2	H7	111.446	O4	C1	O5	122.078
H6	C2	H7	105.902	H8	C3	H9	108.402
H8	C3	H10	108.402	H9	C3	H10	107.708

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

using model chemistry: HF/6-31+G**

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	0.545
2	C	-0.125
3	C	-0.450
4	O	-0.558
5	O	-0.557
6	H	0.164
7	H	0.164
8	H	0.133
9	H	0.147
10	H	0.147
11	H	0.389

	x	y	z	Total
	-1.774	-0.490	0.000	1.841
CHELPG
AIM
ESP

	x	y	z
x	6.161	-0.033	0.000
y	-0.033	6.191	0.000
z	0.000	0.000	4.580

<r²>	123.253
(<r²>)^1/2	11.102

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

using model chemistry: HF/6-31+G**

States and conformations

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