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	hartrees
Energy at 0K	-268.337094
Energy at 298.15K
HF Energy	-268.337094
Nuclear repulsion energy	178.327356

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3850	3668	73.22
2	A'	3166	3016	21.01
3	A'	3082	2935	9.97
4	A'	3080	2934	23.58
5	A'	1866	1777	326.95
6	A'	1507	1435	15.17
7	A'	1465	1396	16.48
8	A'	1445	1376	21.15
9	A'	1422	1355	63.98
10	A'	1314	1252	7.10
11	A'	1196	1139	256.58
12	A'	1106	1053	45.12
13	A'	1028	979	1.99
14	A'	833	794	11.66
15	A'	620	591	20.67
16	A'	474	452	21.82
17	A'	253	241	2.95
18	A"	3169	3019	20.71
19	A"	3121	2973	2.70
20	A"	1502	1431	8.87
21	A"	1288	1227	0.06
22	A"	1112	1059	0.34
23	A"	812	774	20.76
24	A"	657	626	99.79
25	A"	516	492	26.13
26	A"	185	176	0.02
27	A"	74i	70i	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.569	0.000
C2	-0.602	-0.812	0.000
C3	0.446	-1.918	0.000
O4	-0.951	1.530	0.000
O5	1.178	0.837	0.000
H6	-1.261	-0.880	0.873
H7	-1.261	-0.880	-0.873
H8	-0.040	-2.896	0.000
H9	1.088	-1.849	-0.882
H10	1.088	-1.849	0.882
H11	-0.491	2.382	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5072	2.5268	1.3520	1.2079	2.1100	2.1100	3.4658	2.7946	2.7946	1.8781
C2	1.5072		1.5234	2.3684	2.4266	1.0959	1.0959	2.1583	2.1696	2.1696	3.1963
C3	2.5268	1.5234		3.7203	2.8500	2.1804	2.1804	1.0926	1.0925	1.0925	4.4008
O4	1.3520	2.3684	3.7203		2.2393	2.5817	2.5817	4.5191	4.0440	4.0440	0.9681
O5	1.2079	2.4266	2.8500	2.2393		3.1076	3.1076	3.9266	2.8285	2.8285	2.2748
H6	2.1100	1.0959	2.1804	2.5817	3.1076		1.7460	2.5138	3.0879	2.5408	3.4631
H7	2.1100	1.0959	2.1804	2.5817	3.1076	1.7460		2.5138	2.5408	3.0879	3.4631
H8	3.4658	2.1583	1.0926	4.5191	3.9266	2.5138	2.5138		1.7735	1.7735	5.2975
H9	2.7946	2.1696	1.0925	4.0440	2.8285	3.0879	2.5408	1.7735		1.7637	4.6015
H10	2.7946	2.1696	1.0925	4.0440	2.8285	2.5408	3.0879	1.7735	1.7637		4.6015
H11	1.8781	3.1963	4.4008	0.9681	2.2748	3.4631	3.4631	5.2975	4.6015	4.6015

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.973	C1	C2	H6	107.251
C1	C2	H7	107.251	C1	O4	H11	106.927
C2	C1	O4	111.740	C2	C1	O5	126.335
C2	C3	H8	110.094	C2	C3	H9	111.002
C2	C3	H10	111.002	C3	C2	H6	111.667
C3	C2	H7	111.667	O4	C1	O5	121.925
H6	C2	H7	105.618	H8	C3	H9	108.505
H8	C3	H10	108.505	H9	C3	H10	107.641

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

using model chemistry: wB97X-D/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	0.411
2	C	-0.200
3	C	-0.544
4	O	-0.458
5	O	-0.474
6	H	0.190
7	H	0.190
8	H	0.158
9	H	0.176
10	H	0.176
11	H	0.375

	x	y	z	Total
	-1.629	-0.447	0.000	1.689
CHELPG
AIM
ESP

	x	y	z
x	6.770	-0.098	0.000
y	-0.098	6.953	0.000
z	0.000	0.000	4.892

<r²>	124.178
(<r²>)^1/2	11.144

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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