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	hartrees
Energy at 0K	-268.296394
Energy at 298.15K	-268.303513
HF Energy	-268.296394
Nuclear repulsion energy	178.190177

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3722	3561	48.09
2	A'	3155	3018	20.58
3	A'	3077	2944	18.86
4	A'	3066	2933	12.56
5	A'	1867	1786	258.07
6	A'	1525	1459	12.02
7	A'	1485	1420	14.59
8	A'	1444	1382	10.34
9	A'	1429	1368	56.49
10	A'	1325	1268	1.41
11	A'	1192	1141	245.90
12	A'	1102	1054	45.92
13	A'	1024	980	2.62
14	A'	828	793	12.68
15	A'	615	589	21.09
16	A'	468	447	21.34
17	A'	249	239	2.93
18	A"	3162	3025	19.74
19	A"	3102	2967	4.55
20	A"	1520	1455	6.95
21	A"	1292	1236	0.09
22	A"	1118	1069	0.42
23	A"	819	784	23.05
24	A"	681	651	98.32
25	A"	523	500	21.23
26	A"	211	201	0.01
27	A"	38	36	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.571	0.000
C2	-0.602	-0.813	0.000
C3	0.449	-1.915	0.000
O4	-0.958	1.528	0.000
O5	1.180	0.837	0.000
H6	-1.263	-0.886	0.873
H7	-1.263	-0.886	-0.873
H8	-0.030	-2.899	0.000
H9	1.092	-1.843	-0.882
H10	1.092	-1.843	0.882
H11	-0.484	2.379	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5092	2.5258	1.3540	1.2094	2.1168	2.1168	3.4703	2.7925	2.7925	1.8711
C2	1.5092		1.5219	2.3678	2.4281	1.0978	1.0978	2.1629	2.1695	2.1695	3.1937
C3	2.5258	1.5219		3.7187	2.8468	2.1797	2.1797	1.0947	1.0938	1.0938	4.3932
O4	1.3540	2.3678	3.7187		2.2469	2.5847	2.5847	4.5231	4.0426	4.0426	0.9739
O5	1.2094	2.4281	2.8468	2.2469		3.1143	3.1143	3.9269	2.8225	2.8225	2.2684
H6	2.1168	1.0978	2.1797	2.5847	3.1143		1.7456	2.5172	3.0891	2.5425	3.4677
H7	2.1168	1.0978	2.1797	2.5847	3.1143	1.7456		2.5172	2.5425	3.0891	3.4677
H8	3.4703	2.1629	1.0947	4.5231	3.9269	2.5172	2.5172		1.7752	1.7752	5.2971
H9	2.7925	2.1695	1.0938	4.0426	2.8225	3.0891	2.5425	1.7752		1.7634	4.5916
H10	2.7925	2.1695	1.0938	4.0426	2.8225	2.5425	3.0891	1.7752	1.7634		4.5916
H11	1.8711	3.1937	4.3932	0.9739	2.2684	3.4677	3.4677	5.2971	4.5916	4.5916

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.875	C1	C2	H6	107.527
C1	C2	H7	107.527	C1	O4	H11	105.830
C2	C1	O4	111.467	C2	C1	O5	126.181
C2	C3	H8	110.441	C2	C3	H9	111.012
C2	C3	H10	111.012	C3	C2	H6	111.592
C3	C2	H7	111.592	O4	C1	O5	122.352
H6	C2	H7	105.325	H8	C3	H9	108.418
H8	C3	H10	108.418	H9	C3	H10	107.429

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

using model chemistry: B3PW91/6-31G*

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	0.586
2	C	-0.410
3	C	-0.507
4	O	-0.580
5	O	-0.464
6	H	0.204
7	H	0.204
8	H	0.170
9	H	0.188
10	H	0.188
11	H	0.421

	x	y	z	Total
	-1.455	-0.220	0.000	1.472
CHELPG
AIM
ESP

	x	y	z
x	5.822	-0.082	0.000
y	-0.082	6.351	0.000
z	0.000	0.000	4.149

<r²>	123.641
(<r²>)^1/2	11.119

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

using model chemistry: B3PW91/6-31G*

States and conformations

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