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	hartrees
Energy at 0K	-268.282559
Energy at 298.15K	-268.289642
HF Energy	-268.282559
Nuclear repulsion energy	178.958271

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3753	3563	53.43
2	A'	3178	3017	19.48
3	A'	3097	2940	18.01
4	A'	3089	2932	11.57
5	A'	1889	1793	265.55
6	A'	1528	1451	13.33
7	A'	1489	1414	14.67
8	A'	1451	1378	35.99
9	A'	1435	1362	41.80
10	A'	1329	1262	1.63
11	A'	1204	1143	252.06
12	A'	1109	1053	31.48
13	A'	1026	974	3.66
14	A'	837	794	12.82
15	A'	618	586	23.05
16	A'	467	443	22.29
17	A'	238	226	3.20
18	A"	3183	3022	18.74
19	A"	3126	2968	3.92
20	A"	1520	1443	7.08
21	A"	1293	1227	0.07
22	A"	1120	1063	0.55
23	A"	819	777	23.49
24	A"	683	649	99.15
25	A"	524	497	20.89
26	A"	192	183	0.01
27	A"	37	35	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.567	0.000
C2	-0.611	-0.807	0.000
C3	0.438	-1.902	0.000
O4	-0.942	1.531	0.000
O5	1.180	0.814	0.000
H6	-1.271	-0.876	0.871
H7	-1.271	-0.876	-0.871
H8	-0.033	-2.887	0.000
H9	1.080	-1.825	-0.879
H10	1.080	-1.825	0.879
H11	-0.459	2.374	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5035	2.5076	1.3479	1.2059	2.1106	2.1106	3.4539	2.7676	2.7676	1.8645
C2	1.5035		1.5165	2.3616	2.4159	1.0948	1.0948	2.1587	2.1605	2.1605	3.1846
C3	2.5076	1.5165		3.7003	2.8159	2.1750	2.1750	1.0916	1.0911	1.0911	4.3692
O4	1.3479	2.3616	3.7003		2.2398	2.5811	2.5811	4.5107	4.0155	4.0155	0.9711
O5	1.2059	2.4159	2.8159	2.2398		3.1019	3.1019	3.8949	2.7834	2.7834	2.2628
H6	2.1106	1.0948	2.1750	2.5811	3.1019		1.7421	2.5167	3.0802	2.5349	3.4612
H7	2.1106	1.0948	2.1750	2.5811	3.1019	1.7421		2.5167	2.5349	3.0802	3.4612
H8	3.4539	2.1587	1.0916	4.5107	3.8949	2.5167	2.5167		1.7718	1.7718	5.2781
H9	2.7676	2.1605	1.0911	4.0155	2.7834	3.0802	2.5349	1.7718		1.7577	4.5576
H10	2.7676	2.1605	1.0911	4.0155	2.7834	2.5349	3.0802	1.7718	1.7577		4.5576
H11	1.8645	3.1846	4.3692	0.9711	2.2628	3.4612	3.4612	5.2781	4.5576	4.5576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.263	C1	C2	H6	107.602
C1	C2	H7	107.602	C1	O4	H11	105.888
C2	C1	O4	111.718	C2	C1	O5	125.807
C2	C3	H8	110.672	C2	C3	H9	110.847
C2	C3	H10	110.847	C3	C2	H6	111.791
C3	C2	H7	111.791	O4	C1	O5	122.475
H6	C2	H7	105.428	H8	C3	H9	108.528
H8	C3	H10	108.528	H9	C3	H10	107.309

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

using model chemistry: B1B95/6-31G*

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	0.582
2	C	-0.399
3	C	-0.488
4	O	-0.582
5	O	-0.463
6	H	0.199
7	H	0.199
8	H	0.164
9	H	0.182
10	H	0.182
11	H	0.422

	x	y	z	Total
	-1.450	-0.185	0.000	1.462
CHELPG
AIM
ESP

	x	y	z
x	5.774	-0.079	0.000
y	-0.079	6.277	0.000
z	0.000	0.000	4.123

<r²>	122.504
(<r²>)^1/2	11.068

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

using model chemistry: B1B95/6-31G*

States and conformations

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