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	hartrees
Energy at 0K	-268.362877
Energy at 298.15K
HF Energy	-268.362877
Nuclear repulsion energy	179.065589

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3839	3839	79.58
2	A'	3140	3140	13.31
3	A'	3072	3072	8.73
4	A'	3062	3062	14.02
5	A'	1892	1892	304.16
6	A'	1503	1503	16.52
7	A'	1466	1466	14.73
8	A'	1438	1438	51.90
9	A'	1416	1416	33.72
10	A'	1324	1324	1.07
11	A'	1202	1202	278.65
12	A'	1102	1102	30.43
13	A'	1018	1018	3.22
14	A'	839	839	12.29
15	A'	629	629	23.03
16	A'	476	476	19.11
17	A'	252	252	3.19
18	A"	3146	3146	14.95
19	A"	3107	3107	1.19
20	A"	1492	1492	8.94
21	A"	1284	1284	0.11
22	A"	1112	1112	0.62
23	A"	812	812	23.39
24	A"	661	661	95.65
25	A"	520	520	25.67
26	A"	155	155	0.01
27	A"	18i	18i	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.568	0.000
C2	-0.607	-0.810	0.000
C3	0.450	-1.903	0.000
O4	-0.947	1.527	0.000
O5	1.172	0.820	0.000
H6	-1.263	-0.875	0.873
H7	-1.263	-0.875	-0.873
H8	-0.017	-2.889	0.000
H9	1.090	-1.821	-0.879
H10	1.090	-1.821	0.879
H11	-0.486	2.376	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5065	2.5123	1.3482	1.1985	2.1073	2.1073	3.4570	2.7690	2.7690	1.8719
C2	1.5065		1.5206	2.3625	2.4130	1.0936	1.0936	2.1604	2.1618	2.1618	3.1888
C3	2.5123	1.5206		3.7045	2.8172	2.1805	2.1805	1.0904	1.0903	1.0903	4.3806
O4	1.3482	2.3625	3.7045		2.2344	2.5754	2.5754	4.5130	4.0166	4.0166	0.9660
O5	1.1985	2.4130	2.8172	2.2344		3.0926	3.0926	3.8943	2.7840	2.7840	2.2738
H6	2.1073	1.0936	2.1805	2.5754	3.0926		1.7450	2.5237	3.0822	2.5362	3.4548
H7	2.1073	1.0936	2.1805	2.5754	3.0926	1.7450		2.5237	2.5362	3.0822	3.4548
H8	3.4570	2.1604	1.0904	4.5130	3.8943	2.5237	2.5237		1.7717	1.7717	5.2855
H9	2.7690	2.1618	1.0903	4.0166	2.7840	3.0822	2.5362	1.7717		1.7579	4.5681
H10	2.7690	2.1618	1.0903	4.0166	2.7840	2.5362	3.0822	1.7717	1.7579		4.5681
H11	1.8719	3.1888	4.3806	0.9660	2.2738	3.4548	3.4548	5.2855	4.5681	4.5681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.184	C1	C2	H6	107.214
C1	C2	H7	107.214	C1	O4	H11	106.807
C2	C1	O4	111.578	C2	C1	O5	125.880
C2	C3	H8	110.584	C2	C3	H9	110.698
C2	C3	H10	110.698	C3	C2	H6	112.004
C3	C2	H7	112.004	O4	C1	O5	122.543
H6	C2	H7	105.840	H8	C3	H9	108.668
H8	C3	H10	108.668	H9	C3	H10	107.433

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

using model chemistry: M06-2X/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	0.415
2	C	-0.378
3	C	-0.370
4	O	-0.369
5	O	-0.363
6	H	0.178
7	H	0.178
8	H	0.140
9	H	0.150
10	H	0.150
11	H	0.270

	x	y	z	Total
	-1.463	-0.266	0.000	1.487
CHELPG
AIM
ESP

	x	y	z
x	6.086	-0.158	0.000
y	-0.158	6.579	0.000
z	0.000	0.000	4.419

<r²>	122.953
(<r²>)^1/2	11.088

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

using model chemistry: M06-2X/6-311G**

States and conformations

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