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	hartrees
Energy at 0K	-268.423304
Energy at 298.15K	-268.430293
HF Energy	-268.423304
Nuclear repulsion energy	176.615160

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3588	3578	33.85
2	A'	3033	3024	23.25
3	A'	2976	2967	22.08
4	A'	2962	2953	12.34
5	A'	1737	1732	238.91
6	A'	1469	1465	7.71
7	A'	1426	1422	15.65
8	A'	1387	1383	5.31
9	A'	1349	1345	22.70
10	A'	1268	1264	1.71
11	A'	1109	1105	167.41
12	A'	1035	1032	139.86
13	A'	980	977	1.69
14	A'	778	775	8.98
15	A'	589	587	13.12
16	A'	450	448	18.51
17	A'	245	244	2.53
18	A"	3039	3030	24.38
19	A"	2981	2972	4.60
20	A"	1462	1458	6.26
21	A"	1252	1248	0.03
22	A"	1081	1078	0.14
23	A"	792	790	12.85
24	A"	642	641	76.15
25	A"	506	505	20.73
26	A"	201	201	0.02
27	A"	30	29	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.577	0.000
C2	-0.589	-0.826	0.000
C3	0.472	-1.934	0.000
O4	-0.992	1.531	0.000
O5	1.181	0.864	0.000
H6	-1.251	-0.904	0.874
H7	-1.251	-0.904	-0.874
H8	-0.010	-2.919	0.000
H9	1.116	-1.865	-0.883
H10	1.116	-1.865	0.883
H11	-0.533	2.396	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5208	2.5546	1.3762	1.2157	2.1263	2.1263	3.4954	2.8260	2.8260	1.8957
C2	1.5208		1.5337	2.3908	2.4471	1.0993	1.0993	2.1715	2.1829	2.1829	3.2221
C3	2.5546	1.5337		3.7612	2.8871	2.1891	2.1891	1.0962	1.0953	1.0953	4.4449
O4	1.3762	2.3908	3.7612		2.2726	2.5999	2.5999	4.5566	4.0931	4.0931	0.9794
O5	1.2157	2.4471	2.8871	2.2726		3.1316	3.1316	3.9664	2.8696	2.8696	2.2982
H6	2.1263	1.0993	2.1891	2.5999	3.1316		1.7473	2.5224	3.1004	2.5547	3.4885
H7	2.1263	1.0993	2.1891	2.5999	3.1316	1.7473		2.5224	2.5547	3.1004	3.4885
H8	3.4954	2.1715	1.0962	4.5566	3.9664	2.5224	2.5224		1.7771	1.7771	5.3403
H9	2.8260	2.1829	1.0953	4.0931	2.8696	3.1004	2.5547	1.7771		1.7661	4.6533
H10	2.8260	2.1829	1.0953	4.0931	2.8696	2.5547	3.1004	1.7771	1.7661		4.6533
H11	1.8957	3.2221	4.4449	0.9794	2.2982	3.4885	3.4885	5.3403	4.6533	4.6533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.508	C1	C2	H6	107.397
C1	C2	H7	107.397	C1	O4	H11	105.942
C2	C1	O4	111.131	C2	C1	O5	126.466
C2	C3	H8	110.206	C2	C3	H9	111.163
C2	C3	H10	111.163	C3	C2	H6	111.415
C3	C2	H7	111.415	O4	C1	O5	122.402
H6	C2	H7	105.257	H8	C3	H9	108.369
H8	C3	H10	108.369	H9	C3	H10	107.460

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

using model chemistry: BLYP/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	0.270
2	C	-0.175
3	C	-0.262
4	O	-0.253
5	O	-0.279
6	H	0.107
7	H	0.107
8	H	0.089
9	H	0.096
10	H	0.096
11	H	0.204

	x	y	z	Total
	-1.467	-0.383	0.000	1.516
CHELPG
AIM
ESP

	x	y	z
x	6.879	-0.239	0.000
y	-0.239	7.882	0.000
z	0.000	0.000	5.087

<r²>	126.485
(<r²>)^1/2	11.247

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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