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	hartrees
Energy at 0K	-268.308482
Energy at 298.15K	-268.315597
HF Energy	-268.308482
Nuclear repulsion energy	178.295932

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3791	3633	51.29
2	A'	3154	3023	19.38
3	A'	3072	2944	18.60
4	A'	3064	2937	11.92
5	A'	1863	1786	257.53
6	A'	1509	1446	12.64
7	A'	1466	1405	14.80
8	A'	1434	1374	29.51
9	A'	1419	1360	44.32
10	A'	1314	1259	1.87
11	A'	1186	1136	240.23
12	A'	1097	1051	43.52
13	A'	1019	976	3.27
14	A'	827	793	13.59
15	A'	615	589	21.04
16	A'	468	448	21.31
17	A'	248	238	3.03
18	A"	3160	3029	18.73
19	A"	3102	2973	4.18
20	A"	1503	1440	6.54
21	A"	1281	1228	0.09
22	A"	1108	1062	0.40
23	A"	815	781	22.95
24	A"	674	646	94.52
25	A"	520	498	22.10
26	A"	206	197	0.01
27	A"	39	38	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.571	0.000
C2	-0.602	-0.812	0.000
C3	0.446	-1.914	0.000
O4	-0.956	1.528	0.000
O5	1.181	0.834	0.000
H6	-1.264	-0.882	0.872
H7	-1.264	-0.882	-0.872
H8	-0.032	-2.898	0.000
H9	1.090	-1.843	-0.881
H10	1.090	-1.843	0.881
H11	-0.483	2.375	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5084	2.5255	1.3527	1.2097	2.1140	2.1140	3.4692	2.7918	2.7918	1.8671
C2	1.5084		1.5210	2.3666	2.4264	1.0970	1.0970	2.1622	2.1680	2.1680	3.1890
C3	2.5255	1.5210		3.7171	2.8452	2.1795	2.1795	1.0935	1.0929	1.0929	4.3888
O4	1.3527	2.3666	3.7171		2.2469	2.5811	2.5811	4.5212	4.0408	4.0408	0.9700
O5	1.2097	2.4264	2.8452	2.2469		3.1115	3.1115	3.9242	2.8203	2.8203	2.2677
H6	2.1140	1.0970	2.1795	2.5811	3.1115		1.7437	2.5182	3.0878	2.5423	3.4606
H7	2.1140	1.0970	2.1795	2.5811	3.1115	1.7437		2.5182	2.5423	3.0878	3.4606
H8	3.4692	2.1622	1.0935	4.5212	3.9242	2.5182	2.5182		1.7734	1.7734	5.2919
H9	2.7918	2.1680	1.0929	4.0408	2.8203	3.0878	2.5423	1.7734		1.7611	4.5873
H10	2.7918	2.1680	1.0929	4.0408	2.8203	2.5423	3.0878	1.7734	1.7611		4.5873
H11	1.8671	3.1890	4.3888	0.9700	2.2677	3.4606	3.4606	5.2919	4.5873	4.5873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.946	C1	C2	H6	107.410
C1	C2	H7	107.410	C1	O4	H11	105.824
C2	C1	O4	111.503	C2	C1	O5	126.063
C2	C3	H8	110.518	C2	C3	H9	111.014
C2	C3	H10	111.014	C3	C2	H6	111.691
C3	C2	H7	111.691	O4	C1	O5	122.434
H6	C2	H7	105.267	H8	C3	H9	108.412
H8	C3	H10	108.412	H9	C3	H10	107.356

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

using model chemistry: B3PW91/6-31G**

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	0.580
2	C	-0.326
3	C	-0.384
4	O	-0.498
5	O	-0.467
6	H	0.166
7	H	0.166
8	H	0.128
9	H	0.150
10	H	0.150
11	H	0.335

	x	y	z	Total
	-1.475	-0.224	0.000	1.491
CHELPG
AIM
ESP

	x	y	z
x	5.873	-0.090	0.000
y	-0.090	6.427	0.000
z	0.000	0.000	4.205

<r²>	123.506
(<r²>)^1/2	11.113

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

using model chemistry: B3PW91/6-31G**

States and conformations

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