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	hartrees
Energy at 0K	-268.361677
Energy at 298.15K	-268.368659
HF Energy	-268.361677
Nuclear repulsion energy	175.450086

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3648	3507	31.89
2	A'	3150	3028	32.98
3	A'	3064	2946	5.61
4	A'	3059	2940	31.97
5	A'	1722	1655	238.36
6	A'	1525	1466	14.12
7	A'	1491	1433	31.63
8	A'	1448	1392	15.50
9	A'	1406	1351	48.20
10	A'	1290	1240	7.90
11	A'	1136	1092	99.49
12	A'	1070	1028	200.72
13	A'	1033	993	29.25
14	A'	807	776	3.85
15	A'	591	568	15.07
16	A'	454	436	28.96
17	A'	246	237	2.79
18	A"	3157	3035	39.59
19	A"	3107	2987	4.59
20	A"	1517	1458	11.68
21	A"	1283	1233	0.08
22	A"	1130	1086	0.04
23	A"	820	789	21.87
24	A"	645	620	149.96
25	A"	515	495	32.59
26	A"	192	184	0.02
27	A"	16	16	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.564	0.000
C2	-0.594	-0.829	0.000
C3	0.473	-1.937	0.000
O4	-1.000	1.535	0.000
O5	1.201	0.870	0.000
H6	-1.252	-0.908	0.876
H7	-1.252	-0.908	-0.876
H8	-0.008	-2.923	0.000
H9	1.117	-1.864	-0.883
H10	1.117	-1.864	0.883
H11	-0.607	2.438	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5145	2.5449	1.3936	1.2395	2.1213	2.1213	3.4865	2.8149	2.8149	1.9695
C2	1.5145		1.5371	2.3988	2.4717	1.0986	1.0986	2.1736	2.1855	2.1855	3.2671
C3	2.5449	1.5371		3.7708	2.8999	2.1910	2.1910	1.0966	1.0956	1.0956	4.5055
O4	1.3936	2.3988	3.7708		2.2990	2.6069	2.6069	4.5664	4.1005	4.1005	0.9847
O5	1.2395	2.4717	2.8999	2.2990		3.1536	3.1536	3.9808	2.8749	2.8749	2.3927
H6	2.1213	1.0986	2.1910	2.6069	3.1536		1.7521	2.5250	3.1018	2.5546	3.5177
H7	2.1213	1.0986	2.1910	2.6069	3.1536	1.7521		2.5250	2.5546	3.1018	3.5177
H8	3.4865	2.1736	1.0966	4.5664	3.9808	2.5250	2.5250		1.7790	1.7790	5.3936
H9	2.8149	2.1855	1.0956	4.1005	2.8749	3.1018	2.5546	1.7790		1.7665	4.7178
H10	2.8149	2.1855	1.0956	4.1005	2.8749	2.5546	3.1018	1.7790	1.7665		4.7178
H11	1.9695	3.2671	4.5055	0.9847	2.3927	3.5177	3.5177	5.3936	4.7178	4.7178

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.012	C1	C2	H6	107.476
C1	C2	H7	107.476	C1	O4	H11	110.636
C2	C1	O4	111.085	C2	C1	O5	127.381
C2	C3	H8	110.110	C2	C3	H9	111.114
C2	C3	H10	111.114	C3	C2	H6	111.369
C3	C2	H7	111.369	O4	C1	O5	121.535
H6	C2	H7	105.764	H8	C3	H9	108.479
H8	C3	H10	108.479	H9	C3	H10	107.443

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

using model chemistry: B3LYP/SDD

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	0.255
2	C	-0.400
3	C	-0.604
4	O	-0.452
5	O	-0.268
6	H	0.230
7	H	0.230
8	H	0.198
9	H	0.214
10	H	0.214
11	H	0.383

	x	y	z	Total
	-1.560	-0.514	0.000	1.642
CHELPG
AIM
ESP

	x	y	z
x	5.991	-0.124	0.000
y	-0.124	6.321	0.000
z	0.000	0.000	4.045

<r²>	127.350
(<r²>)^1/2	11.285

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

using model chemistry: B3LYP/SDD

States and conformations

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