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	hartrees
Energy at 0K	-268.416876
Energy at 298.15K
HF Energy	-268.416876
Nuclear repulsion energy	178.812910

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3830	3658	63.77
2	A'	3155	3013	19.99
3	A'	3076	2938	3.88
4	A'	3075	2937	25.06
5	A'	1862	1778	311.59
6	A'	1506	1438	14.71
7	A'	1464	1398	16.40
8	A'	1440	1375	13.57
9	A'	1422	1358	61.81
10	A'	1321	1262	2.33
11	A'	1192	1138	258.21
12	A'	1103	1054	56.81
13	A'	1029	982	1.63
14	A'	831	794	12.91
15	A'	628	600	18.53
16	A'	477	455	20.67
17	A'	258	247	2.70
18	A"	3156	3014	21.04
19	A"	3112	2972	2.32
20	A"	1500	1433	8.60
21	A"	1293	1235	0.06
22	A"	1116	1066	0.42
23	A"	816	779	19.58
24	A"	655	625	98.27
25	A"	518	495	25.36
26	A"	192	183	0.02
27	A"	73i	69i	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.569	0.000
C2	-0.599	-0.812	0.000
C3	0.449	-1.912	0.000
O4	-0.952	1.526	0.000
O5	1.171	0.835	0.000
H6	-1.255	-0.881	0.871
H7	-1.255	-0.881	-0.871
H8	-0.033	-2.889	0.000
H9	1.089	-1.842	-0.880
H10	1.089	-1.842	0.880
H11	-0.492	2.375	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5045	2.5210	1.3496	1.2009	2.1059	2.1059	3.4583	2.7873	2.7873	1.8721
C2	1.5045		1.5195	2.3638	2.4175	1.0930	1.0930	2.1534	2.1638	2.1638	3.1884
C3	2.5210	1.5195		3.7122	2.8407	2.1745	2.1745	1.0900	1.0898	1.0898	4.3891
O4	1.3496	2.3638	3.7122		2.2319	2.5770	2.5770	4.5097	4.0343	4.0343	0.9656
O5	1.2009	2.4175	2.8407	2.2319		3.0968	3.0968	3.9147	2.8192	2.8192	2.2661
H6	2.1059	1.0930	2.1745	2.5770	3.0968		1.7420	2.5076	3.0795	2.5335	3.4554
H7	2.1059	1.0930	2.1745	2.5770	3.0968	1.7420		2.5076	2.5335	3.0795	3.4554
H8	3.4583	2.1534	1.0900	4.5097	3.9147	2.5076	2.5076		1.7693	1.7693	5.2844
H9	2.7873	2.1638	1.0898	4.0343	2.8192	3.0795	2.5335	1.7693		1.7594	4.5883
H10	2.7873	2.1638	1.0898	4.0343	2.8192	2.5335	3.0795	1.7693	1.7594		4.5883
H11	1.8721	3.1884	4.3891	0.9656	2.2661	3.4554	3.4554	5.2844	4.5883	4.5883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.953	C1	C2	H6	107.273
C1	C2	H7	107.273	C1	O4	H11	106.748
C2	C1	O4	111.719	C2	C1	O5	126.284
C2	C3	H8	110.129	C2	C3	H9	110.968
C2	C3	H10	110.968	C3	C2	H6	111.637
C3	C2	H7	111.637	O4	C1	O5	121.998
H6	C2	H7	105.662	H8	C3	H9	108.516
H8	C3	H10	108.516	H9	C3	H10	107.652

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

using model chemistry: wB97X-D/TZVP

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	0.224
2	C	-0.239
3	C	-0.349
4	O	-0.290
5	O	-0.327
6	H	0.149
7	H	0.149
8	H	0.127
9	H	0.129
10	H	0.129
11	H	0.298

	x	y	z	Total
	-1.583	-0.369	0.000	1.626
CHELPG
AIM
ESP

	x	y	z
x	6.598	-0.119	0.000
y	-0.119	6.879	0.000
z	0.000	0.000	4.885

<r²>	123.590
(<r²>)^1/2	11.117

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

using model chemistry: wB97X-D/TZVP

States and conformations

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