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	hartrees
Energy at 0K	-303.796136
Energy at 298.15K	-303.804951
HF Energy	-303.796136
Nuclear repulsion energy	232.057039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3647	3647	23.75
2	A	3488	3488	3.44
3	A	3485	3485	1.99
4	A	3464	3464	0.93
5	A	3449	3449	0.35
6	A	3352	3352	3.38
7	A	3342	3342	0.58
8	A	3318	3318	2.38
9	A	1873	1873	70.09
10	A	1703	1703	1.56
11	A	1696	1696	2.99
12	A	1677	1677	0.42
13	A	1647	1647	0.66
14	A	1580	1580	0.19
15	A	1507	1507	8.14
16	A	1463	1463	19.63
17	A	1425	1425	0.26
18	A	1391	1391	6.52
19	A	1362	1362	2.51
20	A	1276	1276	79.73
21	A	1197	1197	5.67
22	A	1137	1137	20.95
23	A	1124	1124	28.44
24	A	983	983	1.63
25	A	939	939	4.90
26	A	872	872	2.43
27	A	790	790	3.92
28	A	670	670	47.86
29	A	616	616	23.42
30	A	519	519	25.95
31	A	387	387	1.44
32	A	326	326	1.12
33	A	232	232	0.01
34	A	179	179	0.12
35	A	83	83	0.06
36	A	26	26	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	1.213	-0.157	0.088
C2	-0.260	-0.352	0.575
C3	-1.295	0.158	-0.481
C4	-2.759	-0.021	0.011
O5	1.535	1.236	0.087
O6	2.033	-1.035	-0.272
H7	-0.417	-1.427	0.772
H8	-0.399	0.200	1.523
H9	-1.153	-0.396	-1.426
H10	-1.100	1.225	-0.686
H11	-3.466	0.345	-0.751
H12	-2.977	-1.084	0.204
H13	-2.928	0.543	0.942
H14	2.507	1.219	-0.262

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5638	2.5901	3.9746	1.4294	1.2542	2.1764	2.1871	2.8184	2.8030	4.7795	4.2926	4.2854	1.9208
C2	1.5638		1.5630	2.5825	2.4456	2.5380	1.1041	1.1053	2.1911	2.1870	3.5380	2.8378	2.8374	3.2902
C3	2.5901	1.5630		1.5548	3.0806	3.5406	2.2020	2.1947	1.1048	1.1047	2.1959	2.2003	2.2000	3.9529
C4	3.9746	2.5825	1.5548		4.4745	4.9055	2.8352	2.8114	2.1874	2.1895	1.1019	1.1018	1.1018	5.4167
O5	1.4294	2.4456	3.0806	4.4745		2.3525	3.3716	2.6216	3.4892	2.7456	5.1479	5.0745	4.5964	1.0332
O6	1.2542	2.5380	3.5406	4.9055	2.3525		2.6911	3.2646	3.4475	3.8849	5.6891	5.0323	5.3451	2.3033
H7	2.1764	1.1041	2.2020	2.8352	3.3716	2.6911		1.7918	2.5362	3.1026	3.8409	2.6444	3.1958	4.0764
H8	2.1871	1.1053	2.1947	2.8114	2.6216	3.2646	1.7918		3.1012	2.5343	3.8204	3.1674	2.6174	3.5591
H9	2.8184	2.1911	1.1048	2.1874	3.4892	3.4475	2.5362	3.1012		1.7830	2.5211	2.5414	3.1049	4.1659
H10	2.8030	2.1870	1.1047	2.1895	2.7456	3.8849	3.1026	2.5343	1.7830		2.5254	3.1066	2.5419	3.6314
H11	4.7795	3.5380	2.1959	1.1019	5.1479	5.6891	3.8409	3.8204	2.5211	2.5254		1.7870	1.7872	6.0560
H12	4.2926	2.8378	2.2003	1.1018	5.0745	5.0323	2.6444	3.1674	2.5414	3.1066	1.7870		1.7868	5.9660
H13	4.2854	2.8374	2.2000	1.1018	4.5964	5.3451	3.1958	2.6174	3.1049	2.5419	1.7872	1.7868		5.6076
H14	1.9208	3.2902	3.9529	5.4167	1.0332	2.3033	4.0764	3.5591	4.1659	3.6314	6.0560	5.9660	5.6076

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.856	C1	C2	H7	108.091
C1	C2	H8	108.836	C1	O5	H14	101.299
C2	C1	O5	109.503	C2	C1	O6	128.150
C2	C3	C4	111.845	C2	C3	H9	109.229
C2	C3	H10	108.914	C3	C2	H7	110.115
C3	C2	H8	109.477	C3	C4	H11	110.327
C3	C4	H12	110.674	C3	C4	H13	110.653
C4	C3	H9	109.493	C4	C3	H10	109.661
O5	C1	O6	122.344	H7	C2	H8	108.388
H9	C3	H10	107.601	H11	C4	H12	108.369
H11	C4	H13	108.383	H12	C4	H13	108.358

All results from a given calculation for C₄H₈O₂ (Butanoic acid)

using model chemistry: TPSSh/STO-3G

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	0.189
2	C	-0.139
3	C	-0.116
4	C	-0.201
5	O	-0.210
6	O	-0.215
7	H	0.078
8	H	0.078
9	H	0.068
10	H	0.072
11	H	0.070
12	H	0.068
13	H	0.067
14	H	0.190

	x	y	z	Total
	-0.445	0.788	0.080	0.909
CHELPG
AIM
ESP

	x	y	z
x	5.106	0.072	-0.416
y	0.072	4.191	0.081
z	-0.416	0.081	2.891

<r²>	216.310
(<r²>)^1/2	14.707

All results from a given calculation for C4H8O2 (Butanoic acid)

using model chemistry: TPSSh/STO-3G

States and conformations

All results from a given calculation for C₄H₈O₂ (Butanoic acid)