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	hartrees
Energy at 0K	-268.345496
Energy at 298.15K
HF Energy	-268.345496
Nuclear repulsion energy	177.383204

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3665	3612	37.10
2	A'	3070	3026	24.69
3	A'	3000	2957	24.14
4	A'	2991	2948	13.33
5	A'	1766	1741	265.92
6	A'	1478	1457	9.06
7	A'	1433	1412	16.05
8	A'	1396	1376	5.36
9	A'	1367	1347	35.18
10	A'	1276	1258	2.52
11	A'	1124	1107	178.53
12	A'	1050	1035	144.65
13	A'	995	981	1.36
14	A'	791	779	9.10
15	A'	599	591	12.26
16	A'	459	452	20.07
17	A'	253	250	2.46
18	A"	3076	3032	26.91
19	A"	3021	2977	4.39
20	A"	1472	1451	7.19
21	A"	1263	1244	0.01
22	A"	1089	1073	0.12
23	A"	799	787	14.31
24	A"	638	629	87.13
25	A"	504	497	25.89
26	A"	213	210	0.00
27	A"	27i	27i	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.573	0.000
C2	-0.589	-0.822	0.000
C3	0.469	-1.922	0.000
O4	-0.985	1.525	0.000
O5	1.177	0.856	0.000
H6	-1.250	-0.899	0.874
H7	-1.250	-0.899	-0.874
H8	-0.010	-2.907	0.000
H9	1.112	-1.850	-0.882
H10	1.112	-1.850	0.882
H11	-0.532	2.386	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5140	2.5389	1.3698	1.2111	2.1194	2.1194	3.4800	2.8078	2.8078	1.8898
C2	1.5140		1.5259	2.3799	2.4364	1.0981	1.0981	2.1637	2.1739	2.1739	3.2086
C3	2.5389	1.5259		3.7410	2.8676	2.1821	2.1821	1.0951	1.0942	1.0942	4.4232
O4	1.3698	2.3799	3.7410		2.2636	2.5900	2.5900	4.5376	4.0697	4.0697	0.9733
O5	1.2111	2.4364	2.8676	2.2636		3.1202	3.1202	3.9464	2.8470	2.8470	2.2944
H6	2.1194	1.0981	2.1821	2.5900	3.1202		1.7470	2.5159	3.0922	2.5454	3.4744
H7	2.1194	1.0981	2.1821	2.5900	3.1202	1.7470		2.5159	2.5454	3.0922	3.4744
H8	3.4800	2.1637	1.0951	4.5376	3.9464	2.5159	2.5159		1.7764	1.7764	5.3189
H9	2.8078	2.1739	1.0942	4.0697	2.8470	3.0922	2.5454	1.7764		1.7645	4.6287
H10	2.8078	2.1739	1.0942	4.0697	2.8470	2.5454	3.0922	1.7764	1.7645		4.6287
H11	1.8898	3.2086	4.4232	0.9733	2.2944	3.4744	3.4744	5.3189	4.6287	4.6287

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.266	C1	C2	H6	107.386
C1	C2	H7	107.386	C1	O4	H11	106.281
C2	C1	O4	111.129	C2	C1	O5	126.410
C2	C3	H8	110.198	C2	C3	H9	111.064
C2	C3	H10	111.064	C3	C2	H6	111.486
C3	C2	H7	111.486	O4	C1	O5	122.461
H6	C2	H7	105.403	H8	C3	H9	108.469
H8	C3	H10	108.469	H9	C3	H10	107.473

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

using model chemistry: B97D3/TZVP

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	0.164
2	C	-0.191
3	C	-0.312
4	O	-0.261
5	O	-0.289
6	H	0.131
7	H	0.131
8	H	0.114
9	H	0.117
10	H	0.117
11	H	0.280

	x	y	z	Total
	-1.485	-0.393	0.000	1.537
CHELPG
AIM
ESP

	x	y	z
x	6.866	-0.173	0.000
y	-0.173	7.446	0.000
z	0.000	0.000	5.008

<r²>	125.297
(<r²>)^1/2	11.194

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

using model chemistry: B97D3/TZVP

States and conformations

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