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	hartrees
Energy at 0K	-268.396627
Energy at 298.15K	-268.403741
HF Energy	-268.396627
Nuclear repulsion energy	177.762036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3687	3541	41.23
2	A'	3137	3012	23.77
3	A'	3068	2946	19.62
4	A'	3054	2933	12.95
5	A'	1850	1776	251.54
6	A'	1531	1470	9.64
7	A'	1492	1433	11.97
8	A'	1447	1390	2.83
9	A'	1426	1370	47.61
10	A'	1327	1274	2.35
11	A'	1185	1138	245.64
12	A'	1095	1052	57.72
13	A'	1019	978	1.24
14	A'	821	788	10.91
15	A'	613	589	20.62
16	A'	466	447	20.67
17	A'	253	242	2.79
18	A"	3144	3019	23.44
19	A"	3083	2961	5.96
20	A"	1526	1465	5.64
21	A"	1295	1244	0.04
22	A"	1122	1078	0.44
23	A"	820	787	19.70
24	A"	677	650	98.15
25	A"	521	500	20.01
26	A"	213	204	0.01
27	A"	37	36	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.573	0.000
C2	-0.602	-0.816	0.000
C3	0.453	-1.920	0.000
O4	-0.963	1.532	0.000
O5	1.181	0.840	0.000
H6	-1.263	-0.890	0.873
H7	-1.263	-0.890	-0.873
H8	-0.026	-2.905	0.000
H9	1.096	-1.848	-0.882
H10	1.096	-1.848	0.882
H11	-0.490	2.385	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5138	2.5340	1.3586	1.2110	2.1211	2.1211	3.4780	2.8000	2.8000	1.8776
C2	1.5138		1.5270	2.3752	2.4335	1.0978	1.0978	2.1670	2.1739	2.1739	3.2034
C3	2.5340	1.5270		3.7308	2.8549	2.1835	2.1835	1.0948	1.0940	1.0940	4.4077
O4	1.3586	2.3752	3.7308		2.2525	2.5920	2.5920	4.5345	4.0544	4.0544	0.9757
O5	1.2110	2.4335	2.8549	2.2525		3.1196	3.1196	3.9347	2.8304	2.8304	2.2763
H6	2.1211	1.0978	2.1835	2.5920	3.1196		1.7461	2.5205	3.0925	2.5463	3.4771
H7	2.1211	1.0978	2.1835	2.5920	3.1196	1.7461		2.5205	2.5463	3.0925	3.4771
H8	3.4780	2.1670	1.0948	4.5345	3.9347	2.5205	2.5205		1.7757	1.7757	5.3107
H9	2.8000	2.1739	1.0940	4.0544	2.8304	3.0925	2.5463	1.7757		1.7637	4.6061
H10	2.8000	2.1739	1.0940	4.0544	2.8304	2.5463	3.0925	1.7757	1.7637		4.6061
H11	1.8776	3.2034	4.4077	0.9757	2.2763	3.4771	3.4771	5.3107	4.6061	4.6061

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.885	C1	C2	H6	107.557
C1	C2	H7	107.557	C1	O4	H11	105.929
C2	C1	O4	111.452	C2	C1	O5	126.178
C2	C3	H8	110.403	C2	C3	H9	111.003
C2	C3	H10	111.003	C3	C2	H6	111.539
C3	C2	H7	111.539	O4	C1	O5	122.370
H6	C2	H7	105.367	H8	C3	H9	108.443
H8	C3	H10	108.443	H9	C3	H10	107.437

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

using model chemistry: B3LYP/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	0.575
2	C	-0.344
3	C	-0.436
4	O	-0.569
5	O	-0.460
6	H	0.177
7	H	0.177
8	H	0.145
9	H	0.164
10	H	0.164
11	H	0.408

	x	y	z	Total
	-1.434	-0.234	0.000	1.453
CHELPG
AIM
ESP

	x	y	z
x	5.813	-0.086	0.000
y	-0.086	6.397	0.000
z	0.000	0.000	4.137

<r²>	124.337
(<r²>)^1/2	11.151

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

using model chemistry: B3LYP/6-31G*

States and conformations

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