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	hartrees
Energy at 0K	-57.880159
Energy at 298.15K	-57.889805
HF Energy	-57.880159
Nuclear repulsion energy	132.822050

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4045	3646	94.96
2	A	3343	3014	62.33
3	A	3298	2973	86.49
4	A	3287	2963	100.85
5	A	3272	2949	11.72
6	A	3268	2946	26.98
7	A	3234	2915	31.01
8	A	3202	2887	61.00
9	A	1864	1680	397.36
10	A	1649	1487	9.97
11	A	1636	1474	10.41
12	A	1634	1473	3.43
13	A	1625	1465	9.23
14	A	1562	1408	3.89
15	A	1528	1377	13.05
16	A	1482	1336	82.44
17	A	1445	1303	0.88
18	A	1428	1287	18.24
19	A	1366	1231	1.50
20	A	1291	1164	138.70
21	A	1220	1100	12.72
22	A	1184	1067	143.42
23	A	1127	1016	9.42
24	A	989	892	1.85
25	A	970	875	2.55
26	A	935	843	16.08
27	A	818	737	4.74
28	A	761	686	64.39
29	A	638	575	150.27
30	A	600	541	97.60
31	A	446	402	4.23
32	A	350	315	3.31
33	A	250	226	0.04
34	A	200	180	0.27
35	A	95	85	0.46
36	A	56	50	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	1.180	-0.149	0.090
C2	-0.245	-0.326	0.569
C3	-1.272	0.190	-0.476
C4	-2.721	-0.020	0.016
O5	1.573	1.164	0.082
O6	1.941	-1.038	-0.276
H7	-0.396	-1.383	0.762
H8	-0.362	0.225	1.498
H9	-1.124	-0.339	-1.418
H10	-1.093	1.246	-0.666
H11	-3.436	0.342	-0.722
H12	-2.928	-1.077	0.191
H13	-2.900	0.517	0.948
H14	2.471	1.294	-0.231

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5135	2.5391	3.9039	1.3706	1.2261	2.1116	2.1220	2.7603	2.7720	4.7125	4.2124	4.2224	1.9627
C2	1.5135		1.5532	2.5557	2.4002	2.4492	1.0851	1.0872	2.1728	2.1714	3.5068	2.8115	2.8119	3.2618
C3	2.5391	1.5532		1.5443	3.0586	3.4453	2.1847	2.1741	1.0903	1.0881	2.1832	2.1886	2.1875	3.9101
C4	3.9039	2.5557	1.5443		4.4548	4.7808	2.7965	2.7971	2.1692	2.1720	1.0896	1.0910	1.0912	5.3613
O5	1.3706	2.4002	3.0586	4.4548		2.2612	3.2903	2.5750	3.4330	2.7702	5.1392	5.0288	4.6017	0.9599
O6	1.2261	2.4492	3.4453	4.7808	2.2612		2.5806	3.1703	3.3449	3.8176	5.5691	4.8912	5.2302	2.3922
H7	2.1116	1.0851	2.1847	2.7965	3.2903	2.5806		1.7692	2.5245	3.0719	3.7976	2.6132	3.1491	4.0464
H8	2.1220	1.0872	2.1741	2.7971	2.5750	3.1703	1.7692		3.0667	2.5020	3.7940	3.1601	2.6133	3.4871
H9	2.7603	2.1728	1.0903	2.1692	3.4330	3.3449	2.5245	3.0667		1.7546	2.5081	2.5270	3.0796	4.1233
H10	2.7720	2.1714	1.0881	2.1720	2.7702	3.8176	3.0719	2.5020	1.7546		2.5116	3.0816	2.5299	3.5906
H11	4.7125	3.5068	2.1832	1.0896	5.1392	5.5691	3.7976	3.7940	2.5081	2.5116		1.7629	1.7631	6.0030
H12	4.2124	2.8115	2.1886	1.0910	5.0288	4.8912	2.6132	3.1601	2.5270	3.0816	1.7629		1.7651	5.9114
H13	4.2224	2.8119	2.1875	1.0912	4.6017	5.2302	3.1491	2.6133	3.0796	2.5299	1.7631	1.7651		5.5534
H14	1.9627	3.2618	3.9101	5.3613	0.9599	2.3922	4.0464	3.4871	4.1233	3.5906	6.0030	5.9114	5.5534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.774	C1	C2	H7	107.553
C1	C2	H8	108.241	C1	O5	H14	113.573
C2	C1	O5	112.555	C2	C1	O6	126.438
C2	C3	C4	111.195	C2	C3	H9	109.306
C2	C3	H10	109.328	C3	C2	H7	110.549
C3	C2	H8	109.587	C3	C4	H11	110.784
C3	C4	H12	111.132	C3	C4	H13	111.033
C4	C3	H9	109.638	C4	C3	H10	109.982
O5	C1	O6	121.003	H7	C2	H8	109.058
H9	C3	H10	107.307	H11	C4	H12	107.889
H11	C4	H13	107.892	H12	C4	H13	107.973

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

using model chemistry: HF/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	0.067
2	C	-0.085
3	C	-0.160
4	C	-0.289
5	O	-0.485
6	O	-0.234
7	H	0.124
8	H	0.107
9	H	0.091
10	H	0.113
11	H	0.138
12	H	0.093
13	H	0.090
14	H	0.430

	x	y	z	Total
	-1.671	1.558	0.418	2.323
CHELPG
AIM
ESP

	x	y	z
x	7.785	-0.306	-0.313
y	-0.306	6.466	0.128
z	-0.313	0.128	5.402

<r²>	172.526
(<r²>)^1/2	13.135

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

using model chemistry: HF/CEP-31G

States and conformations

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