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	hartrees
Energy at 0K	-265.542113
Energy at 298.15K
HF Energy	-265.542113
Nuclear repulsion energy	178.078448

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3372	3316	9.33
2	A'	3095	3044	8.86
3	A'	3008	2958	12.61
4	A'	3000	2951	3.87
5	A'	1781	1752	150.02
6	A'	1496	1472	17.86
7	A'	1446	1422	32.60
8	A'	1409	1385	40.33
9	A'	1391	1368	44.01
10	A'	1297	1275	0.20
11	A'	1124	1106	116.63
12	A'	1069	1052	129.90
13	A'	1021	1004	6.77
14	A'	816	803	15.25
15	A'	600	591	15.35
16	A'	462	454	33.79
17	A'	251	247	3.40
18	A"	3087	3036	8.30
19	A"	3035	2985	0.35
20	A"	1493	1468	13.70
21	A"	1264	1243	0.41
22	A"	1102	1084	0.02
23	A"	814	801	26.85
24	A"	677	666	105.94
25	A"	524	515	34.57
26	A"	175	172	0.02
27	A"	30i	29i	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.549	0.000
C2	-0.628	-0.806	0.000
C3	0.444	-1.875	0.000
O4	-0.957	1.527	0.000
O5	1.202	0.791	0.000
H6	-1.290	-0.878	0.884
H7	-1.290	-0.878	-0.884
H8	0.007	-2.886	0.000
H9	1.092	-1.764	-0.886
H10	1.092	-1.764	0.886
H11	-0.477	2.414	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.4934	2.4643	1.3683	1.2266	2.1173	2.1173	3.4353	2.7066	2.7066	1.9250
C2	1.4934		1.5139	2.3564	2.4292	1.1068	1.1068	2.1748	2.1585	2.1585	3.2237
C3	2.4643	1.5139		3.6794	2.7719	2.1869	2.1869	1.1019	1.1031	1.1031	4.3868
O4	1.3683	2.3564	3.6794		2.2812	2.5845	2.5845	4.5174	3.9764	3.9764	1.0085
O5	1.2266	2.4292	2.7719	2.2812		3.1276	3.1276	3.8671	2.7065	2.7065	2.3351
H6	2.1173	1.1068	2.1869	2.5845	3.1276		1.7676	2.5484	3.0968	2.5412	3.5048
H7	2.1173	1.1068	2.1869	2.5845	3.1276	1.7676		2.5484	2.5412	3.0968	3.5048
H8	3.4353	2.1748	1.1019	4.5174	3.8671	2.5484	2.5484		1.7953	1.7953	5.3223
H9	2.7066	2.1585	1.1031	3.9764	2.7065	3.0968	2.5412	1.7953		1.7720	4.5496
H10	2.7066	2.1585	1.1031	3.9764	2.7065	2.5412	3.0968	1.7953	1.7720		4.5496
H11	1.9250	3.2237	4.3868	1.0085	2.3351	3.5048	3.5048	5.3223	4.5496	4.5496

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.059	C1	C2	H6	108.113
C1	C2	H7	108.113	C1	O4	H11	107.207
C2	C1	O4	110.780	C2	C1	O5	126.248
C2	C3	H8	111.513	C2	C3	H9	110.152
C2	C3	H10	110.152	C3	C2	H6	112.186
C3	C2	H7	112.186	O4	C1	O5	122.972
H6	C2	H7	105.972	H8	C3	H9	109.013
H8	C3	H10	109.013	H9	C3	H10	106.875

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

using model chemistry: LSDA/3-21G

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	0.540
2	C	-0.538
3	C	-0.624
4	O	-0.512
5	O	-0.424
6	H	0.258
7	H	0.258
8	H	0.212
9	H	0.232
10	H	0.232
11	H	0.367

	x	y	z	Total
	-1.266	0.164	0.000	1.277
CHELPG
AIM
ESP

	x	y	z
x	5.443	-0.108	0.000
y	-0.108	6.229	0.000
z	0.000	0.000	3.700

<r²>	122.162
(<r²>)^1/2	11.053

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

using model chemistry: LSDA/3-21G

States and conformations

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