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	hartrees
Energy at 0K	-268.118237
Energy at 298.15K	-268.125383
HF Energy	-268.118237
Nuclear repulsion energy	178.614718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3745	3561	52.37
2	A'	3171	3015	19.41
3	A'	3090	2939	18.10
4	A'	3080	2929	11.51
5	A'	1884	1791	264.68
6	A'	1528	1453	13.95
7	A'	1487	1414	15.14
8	A'	1453	1382	28.17
9	A'	1436	1366	46.13
10	A'	1332	1267	0.89
11	A'	1205	1146	248.36
12	A'	1111	1057	37.01
13	A'	1030	979	3.38
14	A'	838	796	12.91
15	A'	620	589	22.19
16	A'	471	448	21.57
17	A'	251	239	2.99
18	A"	3175	3020	18.28
19	A"	3116	2964	4.00
20	A"	1522	1448	7.26
21	A"	1295	1231	0.10
22	A"	1121	1066	0.48
23	A"	822	782	23.92
24	A"	685	651	98.55
25	A"	525	499	21.01
26	A"	210	200	0.01
27	A"	42	40	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.570	0.000
C2	-0.605	-0.809	0.000
C3	0.443	-1.908	0.000
O4	-0.951	1.527	0.000
O5	1.180	0.827	0.000
H6	-1.267	-0.880	0.872
H7	-1.267	-0.880	-0.872
H8	-0.032	-2.893	0.000
H9	1.087	-1.835	-0.881
H10	1.087	-1.835	0.881
H11	-0.473	2.374	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5057	2.5169	1.3496	1.2075	2.1135	2.1135	3.4629	2.7817	2.7817	1.8659
C2	1.5057		1.5185	2.3622	2.4212	1.0974	1.0974	2.1610	2.1655	2.1655	3.1865
C3	2.5169	1.5185		3.7075	2.8324	2.1777	2.1777	1.0940	1.0935	1.0935	4.3794
O4	1.3496	2.3622	3.7075		2.2426	2.5801	2.5801	4.5150	4.0289	4.0289	0.9724
O5	1.2075	2.4212	2.8324	2.2426		3.1081	3.1081	3.9126	2.8051	2.8051	2.2642
H6	2.1135	1.0974	2.1777	2.5801	3.1081		1.7448	2.5174	3.0864	2.5400	3.4617
H7	2.1135	1.0974	2.1777	2.5801	3.1081	1.7448		2.5174	2.5400	3.0864	3.4617
H8	3.4629	2.1610	1.0940	4.5150	3.9126	2.5174	2.5174		1.7747	1.7747	5.2860
H9	2.7817	2.1655	1.0935	4.0289	2.8051	3.0864	2.5400	1.7747		1.7619	4.5745
H10	2.7817	2.1655	1.0935	4.0289	2.8051	2.5400	3.0864	1.7747	1.7619		4.5745
H11	1.8659	3.1865	4.3794	0.9724	2.2642	3.4617	3.4617	5.2860	4.5745	4.5745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.664	C1	C2	H6	107.537
C1	C2	H7	107.537	C1	O4	H11	105.798
C2	C1	O4	111.533	C2	C1	O5	125.991
C2	C3	H8	110.571	C2	C3	H9	110.964
C2	C3	H10	110.964	C3	C2	H6	111.700
C3	C2	H7	111.700	O4	C1	O5	122.476
H6	C2	H7	105.306	H8	C3	H9	108.445
H8	C3	H10	108.445	H9	C3	H10	107.338

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

using model chemistry: HSEh1PBE/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	0.587
2	C	-0.416
3	C	-0.512
4	O	-0.582
5	O	-0.464
6	H	0.206
7	H	0.206
8	H	0.172
9	H	0.190
10	H	0.190
11	H	0.423

	x	y	z	Total
	-1.462	-0.196	0.000	1.475
CHELPG
AIM
ESP

	x	y	z
x	5.797	-0.078	0.000
y	-0.078	6.303	0.000
z	0.000	0.000	4.138

<r²>	123.069
(<r²>)^1/2	11.094

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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