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	hartrees
Energy at 0K	-233.522033
Energy at 298.15K	-233.533117
HF Energy	-233.522033
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3634	3563	3.10
2	A	3085	3024	38.23
3	A	3080	3019	26.79
4	A	3061	3001	56.74
5	A	3050	2990	49.31
6	A	3008	2949	37.03
7	A	2995	2936	33.56
8	A	2993	2934	28.56
9	A	2978	2920	23.40
10	A	2951	2893	25.78
11	A	1511	1482	4.74
12	A	1499	1470	11.20
13	A	1497	1467	0.81
14	A	1496	1466	3.11
15	A	1480	1451	0.68
16	A	1415	1387	35.52
17	A	1403	1375	12.14
18	A	1398	1371	6.24
19	A	1378	1351	2.53
20	A	1333	1307	1.89
21	A	1312	1287	8.00
22	A	1252	1228	5.20
23	A	1165	1142	11.67
24	A	1116	1094	20.10
25	A	1080	1059	59.57
26	A	1027	1007	8.13
27	A	988	969	14.97
28	A	970	951	16.14
29	A	907	889	15.12
30	A	806	790	5.59
31	A	761	746	0.80
32	A	489	479	12.98
33	A	457	448	7.14
34	A	371	364	14.76
35	A	305	299	101.27
36	A	251	246	0.47
37	A	232	227	1.62
38	A	214	210	0.08
39	A	108	106	0.09

Atom	x (Å)	y (Å)	z (Å)
O1	-0.519	1.420	0.058
H2	-0.621	1.423	1.027
C3	-1.808	-0.663	-0.004
H4	-1.951	-0.723	1.088
H5	-1.827	-1.690	-0.398
C6	-0.485	0.036	-0.335
H7	-0.363	0.078	-1.430
C8	0.728	-0.694	0.269
H9	0.707	-1.747	-0.058
H10	0.608	-0.714	1.368
C11	2.069	-0.050	-0.101
H12	2.235	-0.091	-1.189
H13	2.082	1.007	0.197
H14	2.909	-0.563	0.389
H15	-2.653	-0.107	-0.431

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9752	2.4503	2.7757	3.4044	1.4390	2.0094	2.4632	3.3976	2.7463	2.9803	3.3793	2.6375	3.9741	2.6686
H2	0.9752		2.6123	2.5254	3.6303	1.9495	2.8133	2.6224	3.6043	2.4890	3.2680	3.9193	2.8585	4.1007	2.9317
C3	2.4503	2.6123		1.1028	1.1006	1.5332	2.1617	2.5511	2.7392	2.7792	3.9265	4.2522	4.2384	4.7344	1.0984
H4	2.7757	2.5254	1.1028		1.7781	2.1804	3.0832	2.8019	3.0707	2.5747	4.2461	4.8074	4.4783	4.9128	1.7836
H5	3.4044	3.6303	1.1006	1.7781		2.1874	2.5166	2.8223	2.5570	3.1628	4.2373	4.4366	4.7863	4.9310	1.7867
C6	1.4390	1.9495	1.5332	2.1804	2.1874		1.1019	1.5391	2.1621	2.1587	2.5657	2.8533	2.7955	3.5213	2.1751
H7	2.0094	2.8133	2.1617	3.0832	2.5166	1.1019		2.1614	2.5207	3.0659	2.7738	2.6144	3.0801	3.7975	2.5054
C8	2.4632	2.6224	2.5511	2.8019	2.8223	1.5391	2.1614		1.1029	1.1060	1.5328	2.1819	2.1752	2.1880	3.5025
H9	3.3976	3.6043	2.7392	3.0707	2.5570	2.1621	2.5207	1.1029		1.7641	2.1763	2.5213	3.0886	2.5395	3.7576
H10	2.7463	2.4890	2.7792	2.5747	3.1628	2.1587	3.0659	1.1060	1.7641		2.1759	3.0943	2.5508	2.5052	3.7740
C11	2.9803	3.2680	3.9265	4.2461	4.2373	2.5657	2.7738	1.5328	2.1763	2.1759		1.1009	1.0981	1.0996	4.7338
H12	3.3793	3.9193	4.2522	4.8074	4.4366	2.8533	2.6144	2.1819	2.5213	3.0943	1.1009		1.7742	1.7792	4.9466
H13	2.6375	2.8585	4.2384	4.4783	4.7863	2.7955	3.0801	2.1752	3.0886	2.5508	1.0981	1.7742		1.7849	4.9047
H14	3.9741	4.1007	4.7344	4.9128	4.9310	3.5213	3.7975	2.1880	2.5395	2.5052	1.0996	1.7792	1.7849		5.6405
H15	2.6686	2.9317	1.0984	1.7836	1.7867	2.1751	2.5054	3.5025	3.7576	3.7740	4.7338	4.9466	4.9047	5.6405

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	111.010	O1	C6	H7	103.522
O1	C6	C8	111.772	H2	O1	C6	106.243
C3	C6	H7	108.960	C3	C6	C8	112.533
H4	C3	H5	107.565	H4	C3	C6	110.468
H4	C3	H15	108.191	H5	C3	C6	111.382
H5	C3	H15	108.627	C6	C3	H15	110.498
C6	C8	H9	108.799	C6	C8	H10	108.240
C6	C8	C11	113.496	H7	C6	C8	108.593
C8	C11	H12	110.809	C8	C11	H13	110.434
C8	C11	H14	111.498	H9	C8	H10	105.917
H9	C8	C11	110.072	H10	C8	C11	110.019
H12	C11	H13	107.567	H12	C11	H14	107.820
H13	C11	H14	108.579

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

using model chemistry: B97D3/6-31G*

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	O	-0.600
2	H	0.375
3	C	-0.468
4	H	0.135
5	H	0.146
6	C	0.124
7	H	0.139
8	C	-0.273
9	H	0.136
10	H	0.122
11	C	-0.452
12	H	0.146
13	H	0.162
14	H	0.144
15	H	0.162

	x	y	z	Total
	-0.133	-1.205	0.967	1.551
CHELPG
AIM
ESP

	x	y	z
x	7.860	0.078	-0.041
y	0.078	6.911	0.147
z	-0.041	0.147	6.790

<r²>	147.337
(<r²>)^1/2	12.138

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

using model chemistry: B97D3/6-31G*

States and conformations

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