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	hartrees
Energy at 0K	-233.445979
Energy at 298.15K	-233.456978
Nuclear repulsion energy	192.553678

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3672	3647	8.45
2	A	3049	3028	38.28
3	A	3048	3027	5.39
4	A	3033	3012	42.50
5	A	3023	3002	31.90
6	A	2979	2958	24.46
7	A	2968	2948	31.16
8	A	2960	2939	40.84
9	A	2951	2930	4.23
10	A	2928	2908	16.19
11	A	1457	1447	6.44
12	A	1444	1434	14.38
13	A	1441	1431	0.54
14	A	1441	1431	4.94
15	A	1424	1414	0.39
16	A	1368	1358	33.99
17	A	1354	1344	13.38
18	A	1348	1338	6.39
19	A	1334	1325	3.90
20	A	1291	1283	2.16
21	A	1274	1266	3.78
22	A	1217	1209	6.21
23	A	1140	1132	13.33
24	A	1099	1092	15.97
25	A	1053	1045	61.96
26	A	1019	1012	3.22
27	A	969	962	20.74
28	A	944	937	11.95
29	A	891	885	14.25
30	A	792	787	5.32
31	A	748	742	0.55
32	A	480	477	10.67
33	A	445	442	5.22
34	A	363	360	8.21
35	A	265	263	90.72
36	A	243	242	1.09
37	A	221	220	6.29
38	A	210	208	0.88
39	A	118	117	0.20

Atom	x (Å)	y (Å)	z (Å)
O1	-0.528	1.418	0.056
H2	-0.675	1.438	1.018
C3	-1.797	-0.672	-0.009
H4	-1.947	-0.733	1.081
H5	-1.807	-1.698	-0.404
C6	-0.482	0.033	-0.331
H7	-0.353	0.073	-1.426
C8	0.730	-0.682	0.279
H9	0.706	-1.740	-0.029
H10	0.611	-0.683	1.378
C11	2.066	-0.049	-0.105
H12	2.238	-0.119	-1.190
H13	2.083	1.015	0.164
H14	2.907	-0.547	0.398
H15	-2.643	-0.123	-0.442

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9730	2.4455	2.7734	3.3994	1.4385	2.0088	2.4577	3.3915	2.7312	2.9850	3.4005	2.6440	3.9717	2.6631
H2	0.9730		2.6014	2.5180	3.6253	1.9574	2.8177	2.6482	3.6200	2.5066	3.3146	3.9723	2.9171	4.1411	2.9054
C3	2.4455	2.6014		1.1022	1.0998	1.5265	2.1561	2.5430	2.7212	2.7790	3.9142	4.2400	4.2339	4.7227	1.0978
H4	2.7734	2.5180	1.1022		1.7770	2.1748	3.0788	2.7952	3.0475	2.5763	4.2409	4.8010	4.4875	4.9053	1.7822
H5	3.3994	3.6253	1.0998	1.7770		2.1814	2.5091	2.8170	2.5411	3.1711	4.2203	4.4126	4.7764	4.9181	1.7839
C6	1.4385	1.9574	1.5265	2.1748	2.1814		1.1031	1.5333	2.1554	2.1515	2.5594	2.8559	2.7903	3.5142	2.1695
H7	2.0088	2.8177	2.1561	3.0788	2.5091	1.1031		2.1559	2.5215	3.0598	2.7587	2.6081	3.0572	3.7860	2.5004
C8	2.4577	2.6482	2.5430	2.7952	2.8170	1.5333	2.1559		1.1025	1.1054	1.5277	2.1790	2.1731	2.1843	3.4938
H9	3.3915	3.6200	2.7212	3.0475	2.5411	2.1554	2.5215	1.1025		1.7627	2.1713	2.5142	3.0859	2.5396	3.7418
H10	2.7312	2.5066	2.7790	2.5763	3.1711	2.1515	3.0598	1.1054	1.7627		2.1721	3.0914	2.5536	2.4994	3.7704
C11	2.9850	3.3146	3.9142	4.2409	4.2203	2.5594	2.7587	1.5277	2.1713	2.1721		1.1002	1.0980	1.0986	4.7218
H12	3.4005	3.9723	4.2400	4.8010	4.4126	2.8559	2.6081	2.1790	2.5142	3.0914	1.1002		1.7728	1.7754	4.9376
H13	2.6440	2.9171	4.2339	4.4875	4.7764	2.7903	3.0572	2.1731	3.0859	2.5536	1.0980	1.7728		1.7811	4.8982
H14	3.9717	4.1411	4.7227	4.9053	4.9181	3.5142	3.7860	2.1843	2.5396	2.4994	1.0986	1.7754	1.7811		5.6287
H15	2.6631	2.9054	1.0978	1.7822	1.7839	2.1695	2.5004	3.4938	3.7418	3.7704	4.7218	4.9376	4.8982	5.6287

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	111.098	O1	C6	H7	103.653
O1	C6	C8	111.542	H2	O1	C6	106.931
C3	C6	H7	109.093	C3	C6	C8	112.418
H4	C3	H5	107.609	H4	C3	C6	110.619
H4	C3	H15	108.217	H5	C3	C6	111.287
H5	C3	H15	108.541	C6	C3	H15	110.458
C6	C8	H9	108.611	C6	C8	H10	108.147
C6	C8	C11	113.470	H7	C6	C8	108.615
C8	C11	H12	110.980	C8	C11	H13	110.643
C8	C11	H14	111.504	H9	C8	H10	105.941
H9	C8	C11	110.238	H10	C8	C11	110.133
H12	C11	H13	107.505	H12	C11	H14	107.695
H13	C11	H14	108.360

All results from a given calculation for C₄H₁₀O (2-Butanol, (.+/-.)-)

using model chemistry: PBEPBE/cc-pVTZ

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	O	-0.323
2	H	0.187
3	C	-0.278
4	H	0.075
5	H	0.083
6	C	0.106
7	H	0.061
8	C	-0.140
9	H	0.072
10	H	0.067
11	C	-0.289
12	H	0.088
13	H	0.095
14	H	0.093
15	H	0.103

	x	y	z	Total
	-0.174	-1.178	0.864	1.471
CHELPG
AIM
ESP

	x	y	z
x	9.523	0.197	-0.074
y	0.197	8.080	0.074
z	-0.074	0.074	7.811

<r²>	147.475
(<r²>)^1/2	12.144

All results from a given calculation for C4H10O (2-Butanol, (.+/-.)-)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₁₀O (2-Butanol, (.+/-.)-)