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	hartrees
Energy at 0K	-268.509721
Energy at 298.15K	-268.516875
HF Energy	-268.509721
Nuclear repulsion energy	178.341292

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3743	3618	56.37
2	A'	3110	3006	21.46
3	A'	3047	2945	20.21
4	A'	3038	2936	11.28
5	A'	1818	1757	273.14
6	A'	1504	1454	9.89
7	A'	1463	1415	15.37
8	A'	1424	1377	4.02
9	A'	1406	1359	45.70
10	A'	1309	1265	2.83
11	A'	1163	1125	229.92
12	A'	1082	1046	83.18
13	A'	1012	978	0.80
14	A'	814	787	10.58
15	A'	614	594	17.87
16	A'	467	451	19.16
17	A'	251	243	2.79
18	A"	3115	3012	22.09
19	A"	3061	2959	3.67
20	A"	1496	1446	6.95
21	A"	1287	1244	0.09
22	A"	1114	1077	0.42
23	A"	817	790	15.89
24	A"	657	635	81.21
25	A"	522	505	24.55
26	A"	205	198	0.01
27	A"	52	51	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.572	0.000
C2	-0.593	-0.815	0.000
C3	0.457	-1.918	0.000
O4	-0.966	1.525	0.000
O5	1.173	0.844	0.000
H6	-1.251	-0.887	0.869
H7	-1.251	-0.887	-0.869
H8	-0.023	-2.897	0.000
H9	1.097	-1.849	-0.878
H10	1.097	-1.849	0.878
H11	-0.512	2.380	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5084	2.5319	1.3562	1.2039	2.1099	2.1099	3.4690	2.7995	2.7995	1.8788
C2	1.5084		1.5226	2.3690	2.4226	1.0928	1.0928	2.1585	2.1670	2.1670	3.1959
C3	2.5319	1.5226		3.7249	2.8535	2.1760	2.1760	1.0897	1.0889	1.0889	4.4059
O4	1.3562	2.3690	3.7249		2.2440	2.5797	2.5797	4.5207	4.0505	4.0505	0.9685
O5	1.2039	2.4226	2.8535	2.2440		3.1032	3.1032	3.9272	2.8335	2.8335	2.2795
H6	2.1099	1.0928	2.1760	2.5797	3.1032		1.7379	2.5103	3.0809	2.5378	3.4611
H7	2.1099	1.0928	2.1760	2.5797	3.1032	1.7379		2.5103	2.5378	3.0809	3.4611
H8	3.4690	2.1585	1.0897	4.5207	3.9272	2.5103	2.5103		1.7671	1.7671	5.2994
H9	2.7995	2.1670	1.0889	4.0505	2.8335	3.0809	2.5378	1.7671		1.7558	4.6091
H10	2.7995	2.1670	1.0889	4.0505	2.8335	2.5378	3.0809	1.7671	1.7558		4.6091
H11	1.8788	3.1959	4.4059	0.9685	2.2795	3.4611	3.4611	5.2994	4.6091	4.6091

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.297	C1	C2	H6	107.333
C1	C2	H7	107.333	C1	O4	H11	106.652
C2	C1	O4	111.470	C2	C1	O5	126.186
C2	C3	H8	110.334	C2	C3	H9	111.063
C2	C3	H10	111.063	C3	C2	H6	111.548
C3	C2	H7	111.548	O4	C1	O5	122.343
H6	C2	H7	105.340	H8	C3	H9	108.409
H8	C3	H10	108.409	H9	C3	H10	107.453

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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	0.293
2	C	-0.198
3	C	-0.282
4	O	-0.264
5	O	-0.301
6	H	0.117
7	H	0.117
8	H	0.097
9	H	0.104
10	H	0.104
11	H	0.212

	x	y	z	Total
	-1.540	-0.362	0.000	1.582
CHELPG
AIM
ESP

	x	y	z
x	6.602	-0.187	0.000
y	-0.187	7.378	0.000
z	0.000	0.000	4.931

<r²>	124.237
(<r²>)^1/2	11.146

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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