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	hartrees
Energy at 0K	-268.350017
Energy at 298.15K	-268.357082
HF Energy	-268.350017
Nuclear repulsion energy	179.338781

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3792	3635	39.42
2	A'	3155	3025	25.45
3	A'	3080	2952	17.72
4	A'	3077	2950	18.05
5	A'	1872	1795	292.09
6	A'	1518	1455	15.23
7	A'	1476	1415	18.23
8	A'	1439	1379	30.52
9	A'	1423	1364	43.00
10	A'	1325	1271	0.94
11	A'	1199	1149	275.15
12	A'	1103	1058	34.75
13	A'	1022	980	3.46
14	A'	834	800	13.29
15	A'	623	597	22.66
16	A'	468	449	22.53
17	A'	232	223	3.15
18	A"	3159	3029	26.89
19	A"	3108	2980	4.31
20	A"	1508	1445	9.40
21	A"	1293	1239	0.11
22	A"	1119	1072	0.55
23	A"	817	784	25.81
24	A"	689	661	105.48
25	A"	528	506	23.10
26	A"	180	172	0.01
27	A"	28	26	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.567	0.000
C2	-0.602	-0.807	0.000
C3	0.446	-1.900	0.000
O4	-0.948	1.522	0.000
O5	1.172	0.823	0.000
H6	-1.262	-0.878	0.868
H7	-1.262	-0.878	-0.868
H8	-0.021	-2.884	0.000
H9	1.088	-1.826	-0.876
H10	1.088	-1.826	0.876
H11	-0.489	2.371	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5008	2.5068	1.3454	1.1997	2.1060	2.1060	3.4512	2.7709	2.7709	1.8690
C2	1.5008		1.5140	2.3551	2.4098	1.0927	1.0927	2.1565	2.1595	2.1595	3.1805
C3	2.5068	1.5140		3.6948	2.8179	2.1718	2.1718	1.0896	1.0890	1.0890	4.3719
O4	1.3454	2.3551	3.6948		2.2319	2.5715	2.5715	4.5026	4.0151	4.0151	0.9647
O5	1.1997	2.4098	2.8179	2.2319		3.0940	3.0940	3.8944	2.7911	2.7911	2.2706
H6	2.1060	1.0927	2.1718	2.5715	3.0940		1.7361	2.5139	3.0769	2.5348	3.4506
H7	2.1060	1.0927	2.1718	2.5715	3.0940	1.7361		2.5139	2.5348	3.0769	3.4506
H8	3.4512	2.1565	1.0896	4.5026	3.8944	2.5139	2.5139		1.7661	1.7661	5.2759
H9	2.7709	2.1595	1.0890	4.0151	2.7911	3.0769	2.5348	1.7661		1.7524	4.5682
H10	2.7709	2.1595	1.0890	4.0151	2.7911	2.5348	3.0769	1.7661	1.7524		4.5682
H11	1.8690	3.1805	4.3719	0.9647	2.2706	3.4506	3.4506	5.2759	4.5682	4.5682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.506	C1	C2	H6	107.544
C1	C2	H7	107.544	C1	O4	H11	106.852
C2	C1	O4	111.560	C2	C1	O5	125.984
C2	C3	H8	110.785	C2	C3	H9	111.066
C2	C3	H10	111.066	C3	C2	H6	111.827
C3	C2	H7	111.827	O4	C1	O5	122.456
H6	C2	H7	105.193	H8	C3	H9	108.320
H8	C3	H10	108.320	H9	C3	H10	107.146

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

using model chemistry: B1B95/6-311G*

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	0.443
2	C	-0.542
3	C	-0.649
4	O	-0.513
5	O	-0.338
6	H	0.254
7	H	0.254
8	H	0.222
9	H	0.234
10	H	0.234
11	H	0.402

	x	y	z	Total
	-1.442	-0.156	0.000	1.450
CHELPG
AIM
ESP

	x	y	z
x	6.071	-0.137	0.000
y	-0.137	6.610	0.000
z	0.000	0.000	4.374

<r²>	122.535
(<r²>)^1/2	11.070

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

using model chemistry: B1B95/6-311G*

States and conformations

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