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	hartrees
Energy at 0K	-268.184251
Energy at 298.15K	-268.191430
HF Energy	-268.184251
Nuclear repulsion energy	178.982038

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3783	3630	38.00
2	A'	3146	3019	25.03
3	A'	3071	2947	19.08
4	A'	3067	2943	16.37
5	A'	1866	1791	290.91
6	A'	1517	1455	15.86
7	A'	1472	1413	18.94
8	A'	1441	1383	22.41
9	A'	1425	1367	47.71
10	A'	1329	1276	1.87
11	A'	1199	1150	266.85
12	A'	1107	1062	42.49
13	A'	1026	984	3.20
14	A'	835	802	13.42
15	A'	625	600	21.79
16	A'	474	454	21.87
17	A'	252	242	2.79
18	A"	3150	3023	26.11
19	A"	3098	2973	4.35
20	A"	1511	1450	9.75
21	A"	1295	1242	0.14
22	A"	1119	1074	0.45
23	A"	821	788	26.07
24	A"	690	662	104.91
25	A"	529	507	23.26
26	A"	212	203	0.00
27	A"	43	41	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.570	0.000
C2	-0.597	-0.810	0.000
C3	0.450	-1.906	0.000
O4	-0.956	1.519	0.000
O5	1.172	0.834	0.000
H6	-1.260	-0.881	0.870
H7	-1.260	-0.881	-0.870
H8	-0.022	-2.891	0.000
H9	1.095	-1.836	-0.878
H10	1.095	-1.836	0.878
H11	-0.501	2.372	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5030	2.5161	1.3471	1.2015	2.1091	2.1091	3.4606	2.7850	2.7850	1.8704
C2	1.5030		1.5160	2.3564	2.4150	1.0956	1.0956	2.1592	2.1647	2.1647	3.1828
C3	2.5161	1.5160		3.7024	2.8337	2.1747	2.1747	1.0923	1.0916	1.0916	4.3820
O4	1.3471	2.3564	3.7024		2.2349	2.5713	2.5713	4.5079	4.0288	4.0288	0.9660
O5	1.2015	2.4150	2.8337	2.2349		3.1004	3.1004	3.9119	2.8121	2.8121	2.2720
H6	2.1091	1.0956	2.1747	2.5713	3.1004		1.7390	2.5152	3.0836	2.5403	3.4517
H7	2.1091	1.0956	2.1747	2.5713	3.1004	1.7390		2.5152	2.5403	3.0836	3.4517
H8	3.4606	2.1592	1.0923	4.5079	3.9119	2.5152	2.5152		1.7695	1.7695	5.2843
H9	2.7850	2.1647	1.0916	4.0288	2.8121	3.0836	2.5403	1.7695		1.7569	4.5848
H10	2.7850	2.1647	1.0916	4.0288	2.8121	2.5403	3.0836	1.7695	1.7569		4.5848
H11	1.8704	3.1828	4.3820	0.9660	2.2720	3.4517	3.4517	5.2843	4.5848	4.5848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.905	C1	C2	H6	107.476
C1	C2	H7	107.476	C1	O4	H11	106.760
C2	C1	O4	111.421	C2	C1	O5	126.133
C2	C3	H8	110.700	C2	C3	H9	111.181
C2	C3	H10	111.181	C3	C2	H6	111.746
C3	C2	H7	111.746	O4	C1	O5	122.445
H6	C2	H7	105.055	H8	C3	H9	108.235
H8	C3	H10	108.235	H9	C3	H10	107.166

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

using model chemistry: HSEh1PBE/6-311G*

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	0.444
2	C	-0.550
3	C	-0.659
4	O	-0.513
5	O	-0.339
6	H	0.257
7	H	0.257
8	H	0.227
9	H	0.237
10	H	0.237
11	H	0.402

	x	y	z	Total
	-1.455	-0.167	0.000	1.464
CHELPG
AIM
ESP

	x	y	z
x	6.093	-0.137	0.000
y	-0.137	6.642	0.000
z	0.000	0.000	4.391

<r²>	123.115
(<r²>)^1/2	11.096

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

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