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	hartrees
Energy at 0K	-305.791114
Energy at 298.15K	-305.800783
HF Energy	-305.791114
Nuclear repulsion energy	238.283437

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4028	3627	101.26
2	A	3326	2995	41.51
3	A	3289	2961	56.86
4	A	3281	2954	70.49
5	A	3265	2939	11.79
6	A	3250	2927	22.02
7	A	3222	2901	24.55
8	A	3193	2875	51.71
9	A	1884	1696	425.30
10	A	1662	1496	10.73
11	A	1649	1484	5.87
12	A	1648	1484	10.16
13	A	1636	1473	8.31
14	A	1570	1413	5.60
15	A	1531	1378	8.48
16	A	1484	1336	78.33
17	A	1455	1310	0.86
18	A	1436	1293	18.23
19	A	1377	1240	1.50
20	A	1300	1170	113.95
21	A	1228	1106	18.64
22	A	1188	1069	161.14
23	A	1129	1016	11.72
24	A	992	894	1.14
25	A	984	886	3.03
26	A	937	843	17.53
27	A	830	747	6.31
28	A	766	690	70.26
29	A	640	576	141.25
30	A	601	541	100.46
31	A	454	409	4.51
32	A	354	319	3.10
33	A	252	227	0.04
34	A	203	183	0.18
35	A	95	85	0.45
36	A	52	47	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	1.178	-0.152	0.080
C2	-0.238	-0.378	0.531
C3	-1.267	0.226	-0.450
C4	-2.707	-0.034	0.015
O5	1.530	1.164	0.107
O6	1.964	-1.006	-0.285
H7	-0.385	-1.444	0.625
H8	-0.360	0.078	1.505
H9	-1.120	-0.204	-1.435
H10	-1.093	1.291	-0.537
H11	-3.419	0.393	-0.682
H12	-2.909	-1.098	0.088
H13	-2.889	0.409	0.989
H14	2.425	1.335	-0.183

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5029	2.5298	3.8870	1.3627	1.2167	2.1001	2.1091	2.7532	2.7606	4.6912	4.1951	4.2045	1.9588
C2	1.5029		1.5447	2.5456	2.3841	2.4306	1.0799	1.0829	2.1619	2.1587	3.4906	2.8019	2.8030	3.2461
C3	2.5298	1.5447		1.5358	3.0015	3.4618	2.1733	2.1607	1.0851	1.0824	2.1711	2.1774	2.1763	3.8641
C4	3.8870	2.5456	1.5358		4.4037	4.7805	2.7837	2.7825	2.1564	2.1602	1.0841	1.0852	1.0853	5.3153
O5	1.3627	2.3841	3.0015	4.4037		2.2473	3.2772	2.5900	3.3575	2.7037	5.0700	4.9822	4.5687	0.9564
O6	1.2167	2.4306	3.4618	4.7805	2.2473		2.5575	3.1271	3.3882	3.8324	5.5760	4.8886	5.2129	2.3881
H7	2.1001	1.0799	2.1733	2.7837	3.2772	2.5575		1.7579	2.5144	3.0552	3.7796	2.6037	3.1355	4.0344
H8	2.1091	1.0829	2.1607	2.7825	2.5900	3.1271	1.7579		3.0504	2.4867	3.7739	3.1451	2.6023	3.4910
H9	2.7532	2.1619	1.0851	2.1564	3.3575	3.3882	2.5144	3.0504		1.7447	2.4916	2.5135	3.0629	4.0633
H10	2.7606	2.1587	1.0824	2.1602	2.7037	3.8324	3.0552	2.4867	1.7447		2.4974	3.0654	2.5168	3.5364
H11	4.6912	3.4906	2.1711	1.0841	5.0700	5.5760	3.7796	3.7739	2.4916	2.4974		1.7533	1.7534	5.9406
H12	4.1951	2.8019	2.1774	1.0852	4.9822	4.8886	2.6037	3.1451	2.5135	3.0654	1.7533		1.7557	5.8694
H13	4.2045	2.8030	2.1763	1.0853	4.5687	5.2129	3.1355	2.6023	3.0629	2.5168	1.7534	1.7557		5.5200
H14	1.9588	3.2461	3.8641	5.3153	0.9564	2.3881	4.0344	3.4910	4.0633	3.5364	5.9406	5.8694	5.5200

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.209	C1	C2	H7	107.673
C1	C2	H8	108.209	C1	O5	H14	114.116
C2	C1	O5	112.516	C2	C1	O6	126.374
C2	C3	C4	111.454	C2	C3	H9	109.341
C2	C3	H10	109.240	C3	C2	H7	110.543
C3	C2	H8	109.375	C3	C4	H11	110.747
C3	C4	H12	111.189	C3	C4	H13	111.094
C4	C3	H9	109.525	C4	C3	H10	109.979
O5	C1	O6	121.109	H7	C2	H8	108.738
H9	C3	H10	107.203	H11	C4	H12	107.851
H11	C4	H13	107.839	H12	C4	H13	107.978

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

using model chemistry: HF/SDD

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	0.477
2	C	-0.357
3	C	-0.279
4	C	-0.566
5	O	-0.615
6	O	-0.403
7	H	0.204
8	H	0.196
9	H	0.172
10	H	0.195
11	H	0.190
12	H	0.175
13	H	0.174
14	H	0.439

	x	y	z	Total
	-1.620	1.527	0.426	2.266
CHELPG
AIM
ESP

	x	y	z
x	7.591	-0.313	-0.313
y	-0.313	6.547	0.158
z	-0.313	0.158	5.419

<r²>	210.386
(<r²>)^1/2	14.505

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

using model chemistry: HF/SDD

States and conformations

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