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	hartrees
Energy at 0K	-52.534951
Energy at 298.15K	-52.541949
HF Energy	-52.534951
Nuclear repulsion energy	98.606593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3735	3607	44.15
2	A'	3129	3022	38.43
3	A'	3061	2956	7.69
4	A'	3058	2954	36.89
5	A'	1819	1756	296.87
6	A'	1500	1449	12.31
7	A'	1466	1416	13.01
8	A'	1422	1373	8.27
9	A'	1398	1350	50.99
10	A'	1301	1257	0.56
11	A'	1167	1127	260.44
12	A'	1081	1044	55.15
13	A'	1001	967	2.21
14	A'	809	782	7.63
15	A'	600	580	17.67
16	A'	455	440	20.66
17	A'	242	234	2.63
18	A"	3141	3033	45.71
19	A"	3097	2991	7.21
20	A"	1493	1442	7.47
21	A"	1274	1230	0.02
22	A"	1096	1059	0.09
23	A"	796	768	21.45
24	A"	647	625	100.29
25	A"	512	495	26.40
26	A"	202	195	0.02
27	A"	29	28	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.577	0.000
C2	-0.609	-0.828	0.000
C3	0.462	-1.939	0.000
O4	-0.975	1.544	0.000
O5	1.191	0.857	0.000
H6	-1.270	-0.898	0.882
H7	-1.270	-0.898	-0.882
H8	-0.022	-2.931	0.000
H9	1.108	-1.864	-0.889
H10	1.108	-1.864	0.889
H11	-0.501	2.401	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5310	2.5581	1.3735	1.2239	2.1367	2.1367	3.5080	2.8242	2.8242	1.8917
C2	1.5310		1.5432	2.3999	2.4656	1.1042	1.1042	2.1837	2.1939	2.1939	3.2306
C3	2.5581	1.5432		3.7679	2.8898	2.2044	2.2044	1.1035	1.1022	1.1022	4.4457
O4	1.3735	2.3999	3.7679		2.2732	2.6129	2.6129	4.5754	4.0921	4.0921	0.9797
O5	1.2239	2.4656	2.8898	2.2732		3.1488	3.1488	3.9775	2.8636	2.8636	2.2909
H6	2.1367	1.1042	2.2044	2.6129	3.1488		1.7633	2.5432	3.1185	2.5669	3.5004
H7	2.1367	1.1042	2.2044	2.6129	3.1488	1.7633		2.5432	2.5669	3.1185	3.5004
H8	3.5080	2.1837	1.1035	4.5754	3.9775	2.5432	2.5432		1.7909	1.7909	5.3536
H9	2.8242	2.1939	1.1022	4.0921	2.8636	3.1185	2.5669	1.7909		1.7786	4.6443
H10	2.8242	2.1939	1.1022	4.0921	2.8636	2.5669	3.1185	1.7909	1.7786		4.6443
H11	1.8917	3.2306	4.4457	0.9797	2.2909	3.5004	3.5004	5.3536	4.6443	4.6443

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.638	C1	C2	H6	107.245
C1	C2	H7	107.245	C1	O4	H11	105.781
C2	C1	O4	111.316	C2	C1	O5	126.660
C2	C3	H8	110.083	C2	C3	H9	110.964
C2	C3	H10	110.964	C3	C2	H6	111.683
C3	C2	H7	111.683	O4	C1	O5	122.023
H6	C2	H7	105.972	H8	C3	H9	108.579
H8	C3	H10	108.579	H9	C3	H10	107.583

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

using model chemistry: B3LYP/CEP-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	-0.199
2	C	-0.096
3	C	-0.474
4	O	-0.319
5	O	-0.113
6	H	0.153
7	H	0.153
8	H	0.167
9	H	0.161
10	H	0.161
11	H	0.407

	x	y	z	Total
	-1.540	-0.447	0.000	1.604
CHELPG
AIM
ESP

	x	y	z
x	6.040	-0.170	0.000
y	-0.170	6.633	0.000
z	0.000	0.000	4.247

<r²>	104.862
(<r²>)^1/2	10.240

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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