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	hartrees
Energy at 0K	-267.950836
Energy at 298.15K	-267.957983
HF Energy	-267.771537
Nuclear repulsion energy	176.012722

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3618	3618	31.08
2	A'	3160	3160	23.30
3	A'	3082	3082	14.08
4	A'	3078	3078	15.88
5	A'	1729	1729	181.51
6	A'	1563	1563	9.56
7	A'	1531	1531	21.52
8	A'	1486	1486	9.05
9	A'	1436	1436	34.15
10	A'	1328	1328	15.21
11	A'	1158	1158	116.77
12	A'	1094	1094	180.06
13	A'	1041	1041	27.74
14	A'	818	818	3.07
15	A'	606	606	17.13
16	A'	465	465	28.47
17	A'	256	256	2.53
18	A"	3167	3167	24.84
19	A"	3114	3114	3.66
20	A"	1559	1559	7.21
21	A"	1320	1320	0.04
22	A"	1159	1159	0.11
23	A"	841	841	14.44
24	A"	660	660	156.28
25	A"	528	528	25.14
26	A"	206	206	0.01
27	A"	43	43	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.562	0.000
C2	-0.602	-0.821	0.000
C3	0.458	-1.928	0.000
O4	-0.984	1.541	0.000
O5	1.207	0.847	0.000
H6	-1.260	-0.897	0.875
H7	-1.260	-0.897	-0.875
H8	-0.021	-2.911	0.000
H9	1.100	-1.854	-0.882
H10	1.100	-1.854	0.882
H11	-0.573	2.432	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5083	2.5316	1.3881	1.2398	2.1170	2.1170	3.4735	2.7978	2.7978	1.9560
C2	1.5083		1.5326	2.3924	2.4601	1.0969	1.0969	2.1698	2.1781	2.1781	3.2531
C3	2.5316	1.5326		3.7564	2.8736	2.1856	2.1856	1.0941	1.0935	1.0935	4.4802
O4	1.3881	2.3924	3.7564		2.2983	2.6049	2.6049	4.5552	4.0806	4.0806	0.9814
O5	1.2398	2.4601	2.8736	2.2983		3.1447	3.1447	3.9534	2.8433	2.8433	2.3839
H6	2.1170	1.0969	2.1856	2.6049	3.1447		1.7495	2.5210	3.0937	2.5466	3.5102
H7	2.1170	1.0969	2.1856	2.6049	3.1447	1.7495		2.5210	2.5466	3.0937	3.5102
H8	3.4735	2.1698	1.0941	4.5552	3.9534	2.5210	2.5210		1.7754	1.7754	5.3720
H9	2.7978	2.1781	1.0935	4.0806	2.8433	3.0937	2.5466	1.7754		1.7636	4.6855
H10	2.7978	2.1781	1.0935	4.0806	2.8433	2.5466	3.0937	1.7754	1.7636		4.6855
H11	1.9560	3.2531	4.4802	0.9814	2.3839	3.5102	3.5102	5.3720	4.6855	4.6855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.711	C1	C2	H6	107.651
C1	C2	H7	107.651	C1	O4	H11	110.096
C2	C1	O4	111.310	C2	C1	O5	126.795
C2	C3	H8	110.275	C2	C3	H9	110.973
C2	C3	H10	110.973	C3	C2	H6	111.357
C3	C2	H7	111.357	O4	C1	O5	121.895
H6	C2	H7	105.769	H8	C3	H9	108.510
H8	C3	H10	108.510	H9	C3	H10	107.501

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

using model chemistry: B2PLYP/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	0.518
2	C	-0.322
3	C	-0.401
4	O	-0.583
5	O	-0.421
6	H	0.183
7	H	0.183
8	H	0.138
9	H	0.158
10	H	0.158
11	H	0.391

	x	y	z	Total
	-1.383	-0.343	0.000	1.425
CHELPG
AIM
ESP

	x	y	z
x	5.901	-0.112	0.000
y	-0.112	6.191	0.000
z	0.000	0.000	3.902

<r²>	126.553
(<r²>)^1/2	11.250

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

using model chemistry: B2PLYP/6-31G

States and conformations

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