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	hartrees
Energy at 0K	-268.107359
Energy at 298.15K	-268.114329
HF Energy	-268.107359
Nuclear repulsion energy	176.741511

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3636	3594	41.77
2	A'	3076	3041	17.70
3	A'	2997	2963	21.60
4	A'	2985	2951	11.48
5	A'	1762	1742	277.73
6	A'	1457	1441	11.36
7	A'	1411	1395	17.39
8	A'	1375	1359	3.90
9	A'	1356	1340	56.51
10	A'	1254	1240	4.33
11	A'	1125	1112	201.38
12	A'	1055	1043	89.18
13	A'	990	979	3.08
14	A'	796	787	10.45
15	A'	589	582	14.36
16	A'	453	447	21.19
17	A'	241	238	2.73
18	A"	3081	3046	17.47
19	A"	3021	2986	2.75
20	A"	1450	1434	9.14
21	A"	1237	1223	0.02
22	A"	1067	1055	0.02
23	A"	785	776	16.46
24	A"	646	639	87.81
25	A"	504	498	23.19
26	A"	203	201	0.00
27	A"	29	29	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.573	0.000
C2	-0.598	-0.819	0.000
C3	0.453	-1.929	0.000
O4	-0.974	1.536	0.000
O5	1.191	0.850	0.000
H6	-1.266	-0.891	0.878
H7	-1.266	-0.891	-0.878
H8	-0.035	-2.917	0.000
H9	1.101	-1.862	-0.887
H10	1.101	-1.862	0.887
H11	-0.501	2.396	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5149	2.5427	1.3700	1.2232	2.1249	2.1249	3.4901	2.8159	2.8159	1.8904
C2	1.5149		1.5285	2.3849	2.4468	1.1055	1.1055	2.1724	2.1824	2.1824	3.2163
C3	2.5427	1.5285		3.7475	2.8755	2.1918	2.1918	1.1015	1.1011	1.1011	4.4289
O4	1.3700	2.3849	3.7475		2.2720	2.5968	2.5968	4.5511	4.0796	4.0796	0.9816
O5	1.2232	2.4468	2.8755	2.2720		3.1367	3.1367	3.9613	2.8547	2.8547	2.2922
H6	2.1249	1.1055	2.1918	2.5968	3.1367		1.7555	2.5286	3.1088	2.5592	3.4865
H7	2.1249	1.1055	2.1918	2.5968	3.1367	1.7555		2.5286	2.5592	3.1088	3.4865
H8	3.4901	2.1724	1.1015	4.5511	3.9613	2.5286	2.5286		1.7863	1.7863	5.3333
H9	2.8159	2.1824	1.1011	4.0796	2.8547	3.1088	2.5592	1.7863		1.7742	4.6351
H10	2.8159	2.1824	1.1011	4.0796	2.8547	2.5592	3.1088	1.7863	1.7742		4.6351
H11	1.8904	3.2163	4.4289	0.9816	2.2922	3.4865	3.4865	5.3333	4.6351	4.6351

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.332	C1	C2	H6	107.336
C1	C2	H7	107.336	C1	O4	H11	105.823
C2	C1	O4	111.418	C2	C1	O5	126.328
C2	C3	H8	110.320	C2	C3	H9	111.144
C2	C3	H10	111.144	C3	C2	H6	111.624
C3	C2	H7	111.624	O4	C1	O5	122.254
H6	C2	H7	105.124	H8	C3	H9	108.382
H8	C3	H10	108.382	H9	C3	H10	107.351

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

using model chemistry: PBEPBE/6-31+G**

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	0.323
2	C	-0.205
3	C	-0.601
4	O	-0.395
5	O	-0.422
6	H	0.200
7	H	0.200
8	H	0.167
9	H	0.188
10	H	0.188
11	H	0.356

	x	y	z	Total
	-1.533	-0.459	0.000	1.601
CHELPG
AIM
ESP

	x	y	z
x	7.244	-0.161	0.000
y	-0.161	7.755	0.000
z	0.000	0.000	5.132

<r²>	126.121
(<r²>)^1/2	11.230

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

using model chemistry: PBEPBE/6-31+G**

States and conformations

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