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	hartrees
Energy at 0K	-307.383980
Energy at 298.15K	-307.393409
HF Energy	-307.383980
Nuclear repulsion energy	239.175455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3766	3621	68.10
2	A	3150	3028	31.20
3	A	3146	3025	21.77
4	A	3137	3016	16.41
5	A	3111	2991	0.30
6	A	3068	2950	28.03
7	A	3058	2940	0.39
8	A	3053	2935	25.45
9	A	1877	1805	325.63
10	A	1481	1424	6.78
11	A	1469	1413	8.61
12	A	1467	1410	1.40
13	A	1443	1387	10.76
14	A	1407	1353	66.25
15	A	1397	1343	13.57
16	A	1374	1321	8.25
17	A	1318	1267	2.21
18	A	1277	1228	3.01
19	A	1253	1205	49.28
20	A	1217	1170	120.36
21	A	1125	1082	6.95
22	A	1093	1051	29.79
23	A	1077	1035	20.19
24	A	942	906	1.89
25	A	893	858	3.39
26	A	876	842	5.51
27	A	760	730	19.75
28	A	721	693	42.63
29	A	628	604	67.95
30	A	576	554	39.93
31	A	436	420	3.14
32	A	336	323	0.97
33	A	257	247	0.02
34	A	189	182	0.01
35	A	96	92	0.19
36	A	38	36	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	1.192	-0.145	0.054
C2	-0.229	-0.492	0.404
C3	-1.275	0.309	-0.369
C4	-2.695	-0.077	0.015
O5	1.425	1.181	0.144
O6	2.053	-0.928	-0.265
H7	-0.344	-1.572	0.236
H8	-0.354	-0.310	1.486
H9	-1.126	0.152	-1.451
H10	-1.110	1.383	-0.188
H11	-3.435	0.506	-0.554
H12	-2.888	-1.144	-0.180
H13	-2.882	0.102	1.087
H14	2.360	1.293	-0.097

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5040	2.5444	3.8881	1.3494	1.2063	2.1046	2.1135	2.7795	2.7736	4.7124	4.2073	4.2098	1.8588
C2	1.5040		1.5278	2.5309	2.3669	2.4174	1.0990	1.1045	2.1582	2.1545	3.4918	2.7995	2.8029	3.1844
C3	2.5444	1.5278		1.5208	2.8837	3.5521	2.1846	2.1617	1.1035	1.1014	2.1768	2.1792	2.1778	3.7759
C4	3.8881	2.5309	1.5208		4.3099	4.8318	2.7949	2.7746	2.1600	2.1647	1.1003	1.1019	1.1022	5.2387
O5	1.3494	2.3669	2.8837	4.3099		2.2378	3.2738	2.6811	3.1796	2.5645	4.9565	4.9107	4.5389	0.9720
O6	1.2063	2.4174	3.5521	4.8318	2.2378		2.5322	3.0398	3.5599	3.9176	5.6796	4.9464	5.2189	2.2481
H7	2.1046	1.0990	2.1846	2.7949	3.2738	2.5322		1.7763	2.5351	3.0819	3.8072	2.6131	3.1567	3.9538
H8	2.1135	1.1045	2.1617	2.7746	2.6811	3.0398	1.7763		3.0714	2.4978	3.7841	3.1454	2.5920	3.5272
H9	2.7795	2.1582	1.1035	2.1600	3.1796	3.5599	2.5351	3.0714		1.7640	2.5031	2.5298	3.0864	3.9096
H10	2.7736	2.1545	1.1014	2.1647	2.5645	3.9176	3.0819	2.4978	1.7640		2.5124	3.0900	2.5309	3.4722
H11	4.7124	3.4918	2.1768	1.1003	4.9565	5.6796	3.8072	3.7841	2.5031	2.5124		1.7776	1.7777	5.8664
H12	4.2073	2.7995	2.1792	1.1019	4.9107	4.9464	2.6131	3.1454	2.5298	3.0900	1.7776		1.7768	5.7870
H13	4.2098	2.8029	2.1778	1.1022	4.5389	5.2189	3.1567	2.5920	3.0864	2.5309	1.7777	1.7768		5.5041
H14	1.8588	3.1844	3.7759	5.2387	0.9720	2.2481	3.9538	3.5272	3.9096	3.4722	5.8664	5.7870	5.5041

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.121	C1	C2	H7	106.875
C1	C2	H8	107.246	C1	O5	H14	105.243
C2	C1	O5	111.988	C2	C1	O6	125.878
C2	C3	C4	112.238	C2	C3	H9	109.145
C2	C3	H10	108.980	C3	C2	H7	111.495
C3	C2	H8	109.365	C3	C4	H11	111.287
C3	C4	H12	111.379	C3	C4	H13	111.252
C4	C3	H9	109.764	C4	C3	H10	110.260
O5	C1	O6	122.133	H7	C2	H8	107.443
H9	C3	H10	106.268	H11	C4	H12	107.642
H11	C4	H13	107.640	H12	C4	H13	107.445

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

using model chemistry: PBE1PBE/cc-pVDZ

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	0.160
2	C	-0.039
3	C	-0.121
4	C	-0.079
5	O	-0.184
6	O	-0.256
7	H	0.057
8	H	0.068
9	H	0.046
10	H	0.055
11	H	0.045
12	H	0.047
13	H	0.044
14	H	0.158

	x	y	z	Total
	-1.160	1.272	0.328	1.752
CHELPG
AIM
ESP

	x	y	z
x	8.849	-0.037	-0.284
y	-0.037	7.199	0.034
z	-0.284	0.034	5.979

<r²>	208.353
(<r²>)^1/2	14.434

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

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