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	hartrees
Energy at 0K	-268.423877
Energy at 298.15K
HF Energy	-268.423877
Nuclear repulsion energy	178.933745

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3825	3659	66.62
2	A'	3148	3011	19.51
3	A'	3071	2938	7.12
4	A'	3070	2937	22.76
5	A'	1852	1772	313.39
6	A'	1502	1437	13.01
7	A'	1457	1394	16.52
8	A'	1435	1373	12.61
9	A'	1419	1357	55.29
10	A'	1317	1260	4.62
11	A'	1189	1137	247.84
12	A'	1102	1054	59.09
13	A'	1026	982	1.36
14	A'	831	795	11.52
15	A'	623	596	18.86
16	A'	474	454	19.69
17	A'	256	245	2.98
18	A"	3149	3012	19.97
19	A"	3104	2969	2.13
20	A"	1496	1431	7.82
21	A"	1291	1234	0.18
22	A"	1112	1064	0.35
23	A"	809	774	18.52
24	A"	650	622	81.14
25	A"	516	493	23.98
26	A"	179	171	0.02
27	A"	85i	81i	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.569	0.000
C2	-0.597	-0.811	0.000
C3	0.449	-1.911	0.000
O4	-0.952	1.524	0.000
O5	1.171	0.835	0.000
H6	-1.254	-0.879	0.869
H7	-1.254	-0.879	-0.869
H8	-0.033	-2.887	0.000
H9	1.087	-1.841	-0.879
H10	1.087	-1.841	0.879
H11	-0.490	2.371	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5033	2.5202	1.3487	1.2006	2.1031	2.1031	3.4561	2.7855	2.7855	1.8680
C2	1.5033		1.5184	2.3617	2.4159	1.0917	1.0917	2.1517	2.1612	2.1612	3.1838
C3	2.5202	1.5184		3.7100	2.8401	2.1732	2.1732	1.0886	1.0885	1.0885	4.3842
O4	1.3487	2.3617	3.7100		2.2313	2.5730	2.5730	4.5061	4.0314	4.0314	0.9647
O5	1.2006	2.4159	2.8401	2.2313		3.0941	3.0941	3.9127	2.8181	2.8181	2.2619
H6	2.1031	1.0917	2.1732	2.5730	3.0941		1.7389	2.5063	3.0764	2.5314	3.4497
H7	2.1031	1.0917	2.1732	2.5730	3.0941	1.7389		2.5063	2.5314	3.0764	3.4497
H8	3.4561	2.1517	1.0886	4.5061	3.9127	2.5063	2.5063		1.7673	1.7673	5.2783
H9	2.7855	2.1612	1.0885	4.0314	2.8181	3.0764	2.5314	1.7673		1.7575	4.5826
H10	2.7855	2.1612	1.0885	4.0314	2.8181	2.5314	3.0764	1.7673	1.7575		4.5826
H11	1.8680	3.1838	4.3842	0.9647	2.2619	3.4497	3.4497	5.2783	4.5826	4.5826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.029	C1	C2	H6	107.216
C1	C2	H7	107.216	C1	O4	H11	106.519
C2	C1	O4	111.694	C2	C1	O5	126.266
C2	C3	H8	110.157	C2	C3	H9	110.924
C2	C3	H10	110.924	C3	C2	H6	111.688
C3	C2	H7	111.688	O4	C1	O5	122.040
H6	C2	H7	105.579	H8	C3	H9	108.539
H8	C3	H10	108.539	H9	C3	H10	107.669

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

using model chemistry: wB97X-D/aug-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	0.612
2	C	-0.170
3	C	-0.812
4	O	-0.362
5	O	-0.738
6	H	0.252
7	H	0.252
8	H	0.242
9	H	0.269
10	H	0.269
11	H	0.187

	x	y	z	Total
	-1.620	-0.451	0.000	1.681
CHELPG
AIM
ESP

	x	y	z
x	7.110	-0.176	0.000
y	-0.176	7.727	0.000
z	0.000	0.000	5.413

<r²>	123.447
(<r²>)^1/2	11.111

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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