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	hartrees
Energy at 0K	-268.360978
Energy at 298.15K	-268.367960
HF Energy	-268.360978
Nuclear repulsion energy	175.464875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3649	3507	32.15
2	A'	3150	3027	32.79
3	A'	3064	2945	5.48
4	A'	3059	2940	31.88
5	A'	1721	1654	236.32
6	A'	1525	1466	13.97
7	A'	1491	1433	31.80
8	A'	1448	1392	15.42
9	A'	1406	1351	48.36
10	A'	1290	1240	7.83
11	A'	1136	1092	97.58
12	A'	1069	1028	201.10
13	A'	1033	993	29.93
14	A'	808	777	3.82
15	A'	591	568	15.01
16	A'	454	436	29.09
17	A'	246	236	2.80
18	A"	3157	3035	39.45
19	A"	3107	2987	4.56
20	A"	1517	1458	11.68
21	A"	1283	1233	0.09
22	A"	1130	1086	0.04
23	A"	821	789	21.80
24	A"	644	619	149.46
25	A"	516	496	33.35
26	A"	192	184	0.02
27	A"	17	16	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.564	0.000
C2	-0.593	-0.829	0.000
C3	0.473	-1.936	0.000
O4	-1.000	1.534	0.000
O5	1.201	0.871	0.000
H6	-1.252	-0.907	0.876
H7	-1.252	-0.907	-0.876
H8	-0.007	-2.922	0.000
H9	1.117	-1.864	-0.883
H10	1.117	-1.864	0.883
H11	-0.607	2.437	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5141	2.5445	1.3936	1.2394	2.1209	2.1209	3.4860	2.8146	2.8146	1.9695
C2	1.5141		1.5370	2.3984	2.4715	1.0986	1.0986	2.1734	2.1854	2.1854	3.2666
C3	2.5445	1.5370		3.7704	2.8999	2.1909	2.1909	1.0966	1.0956	1.0956	4.5051
O4	1.3936	2.3984	3.7704		2.2988	2.6063	2.6063	4.5658	4.1002	4.1002	0.9846
O5	1.2394	2.4715	2.8999	2.2988		3.1532	3.1532	3.9807	2.8750	2.8750	2.3923
H6	2.1209	1.0986	2.1909	2.6063	3.1532		1.7521	2.5248	3.1017	2.5545	3.5170
H7	2.1209	1.0986	2.1909	2.6063	3.1532	1.7521		2.5248	2.5545	3.1017	3.5170
H8	3.4860	2.1734	1.0966	4.5658	3.9807	2.5248	2.5248		1.7790	1.7790	5.3929
H9	2.8146	2.1854	1.0956	4.1002	2.8750	3.1017	2.5545	1.7790		1.7665	4.7174
H10	2.8146	2.1854	1.0956	4.1002	2.8750	2.5545	3.1017	1.7790	1.7665		4.7174
H11	1.9695	3.2666	4.5051	0.9846	2.3923	3.5170	3.5170	5.3929	4.7174	4.7174

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.016	C1	C2	H6	107.469
C1	C2	H7	107.469	C1	O4	H11	110.630
C2	C1	O4	111.076	C2	C1	O5	127.404
C2	C3	H8	110.104	C2	C3	H9	111.113
C2	C3	H10	111.113	C3	C2	H6	111.373
C3	C2	H7	111.373	O4	C1	O5	121.520
H6	C2	H7	105.767	H8	C3	H9	108.482
H8	C3	H10	108.482	H9	C3	H10	107.445

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

using model chemistry: B3LYP/LANL2DZ

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	0.252
2	C	-0.397
3	C	-0.608
4	O	-0.453
5	O	-0.270
6	H	0.231
7	H	0.231
8	H	0.200
9	H	0.216
10	H	0.216
11	H	0.383

	x	y	z	Total
	-1.561	-0.517	0.000	1.645
CHELPG
AIM
ESP

	x	y	z
x	5.986	-0.123	0.000
y	-0.123	6.315	0.000
z	0.000	0.000	4.037

<r²>	127.325
(<r²>)^1/2	11.284

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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