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	hartrees
Energy at 0K	-264.857078
Energy at 298.15K
HF Energy	-264.857078
Nuclear repulsion energy	174.459945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3843	3843	12.54
2	A'	3559	3559	0.01
3	A'	3409	3409	2.08
4	A'	3388	3388	0.41
5	A'	1975	1975	72.77
6	A'	1696	1696	5.28
7	A'	1659	1659	3.04
8	A'	1589	1589	1.22
9	A'	1547	1547	27.42
10	A'	1462	1462	1.95
11	A'	1278	1278	129.92
12	A'	1179	1179	21.60
13	A'	1094	1094	1.45
14	A'	861	861	7.74
15	A'	584	584	14.78
16	A'	436	436	15.39
17	A'	224	224	0.99
18	A"	3558	3558	0.01
19	A"	3511	3511	0.22
20	A"	1688	1688	3.29
21	A"	1382	1382	0.29
22	A"	1184	1184	0.09
23	A"	854	854	8.63
24	A"	679	679	80.23
25	A"	535	535	1.20
26	A"	159	159	0.00
27	A"	54i	54i	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.573	0.000
C2	-0.611	-0.854	0.000
C3	0.494	-1.930	0.000
O4	-1.023	1.538	0.000
O5	1.199	0.879	0.000
H6	-1.255	-0.954	0.886
H7	-1.255	-0.954	-0.886
H8	0.051	-2.932	0.000
H9	1.127	-1.824	-0.887
H10	1.127	-1.824	0.887
H11	-0.501	2.412	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5523	2.5508	1.4065	1.2373	2.1656	2.1656	3.5051	2.7938	2.7938	1.9062
C2	1.5523		1.5417	2.4277	2.5059	1.0992	1.0992	2.1807	2.1796	2.1796	3.2682
C3	2.5508	1.5417		3.7851	2.8960	2.1890	2.1890	1.0954	1.0954	1.0954	4.4542
O4	1.4065	2.4277	3.7851		2.3174	2.6553	2.6553	4.5975	4.0889	4.0889	1.0179
O5	1.2373	2.5059	2.8960	2.3174		3.1881	3.1881	3.9800	2.8463	2.8463	2.2887
H6	2.1656	1.0992	2.1890	2.6553	3.1881		1.7711	2.5299	3.0941	2.5360	3.5616
H7	2.1656	1.0992	2.1890	2.6553	3.1881	1.7711		2.5299	2.5360	3.0941	3.5616
H8	3.5051	2.1807	1.0954	4.5975	3.9800	2.5299	2.5299		1.7809	1.7809	5.3724
H9	2.7938	2.1796	1.0954	4.0889	2.8463	3.0941	2.5360	1.7809		1.7741	4.6245
H10	2.7938	2.1796	1.0954	4.0889	2.8463	2.5360	3.0941	1.7809	1.7741		4.6245
H11	1.9062	3.2682	4.4542	1.0179	2.2887	3.5616	3.5616	5.3724	4.6245	4.6245

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.059	C1	C2	H6	108.305
C1	C2	H7	108.305	C1	O4	H11	102.486
C2	C1	O4	110.171	C2	C1	O5	127.509
C2	C3	H8	110.420	C2	C3	H9	110.338
C2	C3	H10	110.338	C3	C2	H6	110.850
C3	C2	H7	110.850	O4	C1	O5	122.320
H6	C2	H7	107.339	H8	C3	H9	108.763
H8	C3	H10	108.763	H9	C3	H10	108.160

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

using model chemistry: M06-2X/STO-3G

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	0.233
2	C	-0.148
3	C	-0.208
4	O	-0.246
5	O	-0.233
6	H	0.085
7	H	0.085
8	H	0.074
9	H	0.078
10	H	0.078
11	H	0.200

	x	y	z	Total
	-0.707	-0.073	0.000	0.711
CHELPG
AIM
ESP

	x	y	z
x	3.355	-0.009	0.000
y	-0.009	3.807	0.000
z	0.000	0.000	1.907

<r²>	126.496
(<r²>)^1/2	11.247

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

using model chemistry: M06-2X/STO-3G

States and conformations

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