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	hartrees
Energy at 0K	-268.416088
Energy at 298.15K	-268.423236
HF Energy	-268.416088
Nuclear repulsion energy	177.768077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3704	3593	50.81
2	A'	3122	3029	20.99
3	A'	3048	2956	15.99
4	A'	3040	2948	17.06
5	A'	1837	1782	259.90
6	A'	1475	1430	13.61
7	A'	1434	1391	11.95
8	A'	1412	1369	31.21
9	A'	1399	1357	23.58
10	A'	1304	1265	0.63
11	A'	1175	1140	240.06
12	A'	1085	1053	49.08
13	A'	1011	981	2.54
14	A'	820	796	10.82
15	A'	612	594	20.46
16	A'	465	451	19.10
17	A'	252	244	2.77
18	A"	3128	3034	20.53
19	A"	3070	2978	5.43
20	A"	1465	1421	6.00
21	A"	1268	1230	0.05
22	A"	1099	1066	0.26
23	A"	811	787	18.53
24	A"	667	647	80.68
25	A"	523	507	21.49
26	A"	213	207	0.01
27	A"	47	46	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.573	0.000
C2	-0.601	-0.815	0.000
C3	0.450	-1.920	0.000
O4	-0.961	1.532	0.000
O5	1.180	0.838	0.000
H6	-1.269	-0.884	0.877
H7	-1.269	-0.884	-0.877
H8	-0.029	-2.911	0.000
H9	1.099	-1.847	-0.886
H10	1.099	-1.847	0.886
H11	-0.485	2.383	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5128	2.5333	1.3571	1.2097	2.1221	2.1221	3.4839	2.8018	2.8018	1.8738
C2	1.5128		1.5255	2.3741	2.4302	1.1041	1.1041	2.1725	2.1775	2.1775	3.2002
C3	2.5333	1.5255		3.7290	2.8522	2.1900	2.1900	1.1009	1.1005	1.1005	4.4034
O4	1.3571	2.3741	3.7290		2.2509	2.5890	2.5890	4.5391	4.0551	4.0551	0.9750
O5	1.2097	2.4302	2.8522	2.2509		3.1196	3.1196	3.9385	2.8281	2.8281	2.2722
H6	2.1221	1.1041	2.1900	2.5890	3.1196		1.7541	2.5319	3.1048	2.5556	3.4728
H7	2.1221	1.1041	2.1900	2.5890	3.1196	1.7541		2.5319	2.5556	3.1048	3.4728
H8	3.4839	2.1725	1.1009	4.5391	3.9385	2.5319	2.5319		1.7859	1.7859	5.3134
H9	2.8018	2.1775	1.1005	4.0551	2.8281	3.1048	2.5556	1.7859		1.7724	4.6030
H10	2.8018	2.1775	1.1005	4.0551	2.8281	2.5556	3.1048	1.7859	1.7724		4.6030
H11	1.8738	3.2002	4.4034	0.9750	2.2722	3.4728	3.4728	5.3134	4.6030	4.6030

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.978	C1	C2	H6	107.340
C1	C2	H7	107.340	C1	O4	H11	105.756
C2	C1	O4	111.519	C2	C1	O5	126.046
C2	C3	H8	110.574	C2	C3	H9	111.000
C2	C3	H10	111.000	C3	C2	H6	111.775
C3	C2	H7	111.775	O4	C1	O5	122.435
H6	C2	H7	105.190	H8	C3	H9	108.437
H8	C3	H10	108.437	H9	C3	H10	107.275

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

using model chemistry: B3LYP/cc-pVDZ

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	0.150
2	C	-0.053
3	C	-0.003
4	O	-0.176
5	O	-0.238
6	H	0.044
7	H	0.044
8	H	0.015
9	H	0.033
10	H	0.033
11	H	0.150

	x	y	z	Total
	-1.442	-0.200	0.000	1.456
CHELPG
AIM
ESP

	x	y	z
x	6.002	-0.147	0.000
y	-0.147	6.760	0.000
z	0.000	0.000	4.337

<r²>	124.368
(<r²>)^1/2	11.152

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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