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	hartrees
Energy at 0K	-268.100927
Energy at 298.15K	-268.107946
HF Energy	-268.100927
Nuclear repulsion energy	176.988649

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3575	3554	33.27
2	A'	3074	3057	16.58
3	A'	2989	2972	17.91
4	A'	2978	2961	13.78
5	A'	1782	1772	229.29
6	A'	1426	1417	14.10
7	A'	1381	1373	12.46
8	A'	1363	1355	38.97
9	A'	1348	1340	14.88
10	A'	1258	1251	0.01
11	A'	1133	1126	203.06
12	A'	1060	1054	53.79
13	A'	985	979	5.72
14	A'	800	795	11.98
15	A'	591	587	17.36
16	A'	453	450	19.73
17	A'	243	241	2.71
18	A"	3075	3057	15.79
19	A"	3013	2996	4.26
20	A"	1414	1406	6.74
21	A"	1223	1215	0.04
22	A"	1055	1049	0.03
23	A"	784	779	18.89
24	A"	662	658	71.13
25	A"	507	504	18.94
26	A"	199	198	0.01
27	A"	46	45	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.573	0.000
C2	-0.605	-0.817	0.000
C3	0.448	-1.921	0.000
O4	-0.968	1.537	0.000
O5	1.192	0.836	0.000
H6	-1.279	-0.886	0.881
H7	-1.279	-0.886	-0.881
H8	-0.029	-2.920	0.000
H9	1.102	-1.845	-0.891
H10	1.102	-1.845	0.891
H11	-0.467	2.385	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5153	2.5331	1.3663	1.2204	2.1307	2.1307	3.4925	2.8024	2.8024	1.8712
C2	1.5153		1.5255	2.3815	2.4413	1.1116	1.1116	2.1804	2.1828	2.1828	3.2045
C3	2.5331	1.5255		3.7362	2.8553	2.1975	2.1975	1.1074	1.1075	1.1075	4.4014
O4	1.3663	2.3815	3.7362		2.2704	2.5970	2.5970	4.5544	4.0641	4.0641	0.9850
O5	1.2204	2.4413	2.8553	2.2704		3.1378	3.1378	3.9495	2.8269	2.8269	2.2689
H6	2.1307	1.1116	2.1975	2.5970	3.1378		1.7626	2.5443	3.1190	2.5668	3.4835
H7	2.1307	1.1116	2.1975	2.5970	3.1378	1.7626		2.5443	2.5668	3.1190	3.4835
H8	3.4925	2.1804	1.1074	4.5544	3.9495	2.5443	2.5443		1.7967	1.7967	5.3225
H9	2.8024	2.1828	1.1075	4.0641	2.8269	3.1190	2.5668	1.7967		1.7812	4.5985
H10	2.8024	2.1828	1.1075	4.0641	2.8269	2.5668	3.1190	1.7967	1.7812		4.5985
H11	1.8712	3.2045	4.4014	0.9850	2.2689	3.4835	3.4835	5.3225	4.5985	4.5985

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.823	C1	C2	H6	107.409
C1	C2	H7	107.409	C1	O4	H11	104.297
C2	C1	O4	111.364	C2	C1	O5	126.000
C2	C3	H8	110.809	C2	C3	H9	111.001
C2	C3	H10	111.001	C3	C2	H6	111.920
C3	C2	H7	111.920	O4	C1	O5	122.636
H6	C2	H7	104.903	H8	C3	H9	108.421
H8	C3	H10	108.421	H9	C3	H10	107.055

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	0.118
2	C	-0.087
3	C	-0.044
4	O	-0.152
5	O	-0.216
6	H	0.058
7	H	0.058
8	H	0.028
9	H	0.046
10	H	0.046
11	H	0.145

	x	y	z
x	6.205	-0.173	0.000
y	-0.173	7.148	0.000
z	0.000	0.000	4.437

<r²>	124.944
(<r²>)^1/2	11.178

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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