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	hartrees
Energy at 0K	-233.642183
Energy at 298.15K	-233.653289
Nuclear repulsion energy	190.868866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3661	3519	4.08
2	A	3145	3023	59.03
3	A	3144	3022	24.58
4	A	3127	3006	126.87
5	A	3122	3000	11.92
6	A	3098	2978	5.47
7	A	3072	2953	22.03
8	A	3040	2922	27.82
9	A	3032	2914	39.88
10	A	3019	2902	27.54
11	A	1533	1473	12.79
12	A	1518	1459	12.27
13	A	1517	1458	8.97
14	A	1514	1456	10.11
15	A	1504	1446	1.10
16	A	1436	1380	19.03
17	A	1433	1377	10.57
18	A	1411	1356	27.77
19	A	1394	1340	4.77
20	A	1337	1285	0.24
21	A	1330	1278	6.62
22	A	1260	1211	7.42
23	A	1194	1147	12.47
24	A	1145	1100	17.63
25	A	1087	1045	68.55
26	A	1050	1010	2.07
27	A	1018	979	26.37
28	A	992	953	22.20
29	A	908	873	22.48
30	A	824	792	13.20
31	A	772	742	1.88
32	A	489	470	11.89
33	A	455	437	9.04
34	A	366	352	8.69
35	A	296	284	145.10
36	A	250	241	1.77
37	A	223	215	8.17
38	A	209	201	0.57
39	A	114	110	0.17

Atom	x (Å)	y (Å)	z (Å)
O1	-0.545	1.438	0.054
H2	-0.710	1.507	1.020
C3	-1.807	-0.692	-0.016
H4	-1.965	-0.763	1.071
H5	-1.816	-1.712	-0.423
C6	-0.480	0.016	-0.335
H7	-0.338	0.067	-1.421
C8	0.740	-0.676	0.308
H9	0.723	-1.743	0.037
H10	0.635	-0.631	1.405
C11	2.083	-0.051	-0.120
H12	2.251	-0.183	-1.197
H13	2.089	1.026	0.088
H14	2.925	-0.513	0.412
H15	-2.647	-0.138	-0.451

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9819	2.4765	2.8093	3.4293	1.4751	2.0238	2.4873	3.4239	2.7384	3.0252	3.4655	2.6663	3.9969	2.6745
H2	0.9819		2.6670	2.5945	3.6966	2.0271	2.8576	2.7158	3.6847	2.5552	3.3943	4.0661	2.9883	4.2022	2.9360
C3	2.4765	2.6670		1.1003	1.0980	1.5377	2.1698	2.5682	2.7398	2.8264	3.9440	4.2569	4.2591	4.7547	1.0961
H4	2.8093	2.5945	1.1003		1.7758	2.1880	3.0891	2.8122	3.0415	2.6251	4.2790	4.8220	4.5385	4.9404	1.7806
H5	3.4293	3.6966	1.0980	1.7758		2.1858	2.5185	2.8529	2.5796	3.2428	4.2485	4.4127	4.7957	4.9604	1.7803
C6	1.4751	2.0271	1.5377	2.1880	2.1858		1.0965	1.5434	2.1630	2.1654	2.5727	2.8706	2.7922	3.5257	2.1754
H7	2.0238	2.8576	2.1698	3.0891	2.5185	1.0965		2.1690	2.5548	3.0692	2.7510	2.6105	3.0142	3.7871	2.5125
C8	2.4873	2.7158	2.5682	2.8122	2.8529	1.5434	2.1690		1.1005	1.1028	1.5417	2.1887	2.1825	2.1930	3.5127
H9	3.4239	3.6847	2.7398	3.0415	2.5796	2.1630	2.5548	1.1005		1.7647	2.1769	2.5085	3.0877	2.5501	3.7639
H10	2.7384	2.5552	2.8264	2.6251	3.2428	2.1654	3.0692	1.1028	1.7647		2.1809	3.0954	2.5674	2.4984	3.8026
C11	3.0252	3.3943	3.9440	4.2790	4.2485	2.5727	2.7510	1.5417	2.1769	2.1809		1.0986	1.0961	1.0979	4.7421
H12	3.4655	4.0661	4.2569	4.8220	4.4127	2.8706	2.6105	2.1887	2.5085	3.0954	1.0986		1.7717	1.7755	4.9543
H13	2.6663	2.9883	4.2591	4.5385	4.7957	2.7922	3.0142	2.1825	3.0877	2.5674	1.0961	1.7717		1.7809	4.9061
H14	3.9969	4.2022	4.7547	4.9404	4.9604	3.5257	3.7871	2.1930	2.5501	2.4984	1.0979	1.7755	1.7809		5.6506
H15	2.6745	2.9360	1.0961	1.7806	1.7803	2.1754	2.5125	3.5127	3.7639	3.8026	4.7421	4.9543	4.9061	5.6506

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.551	O1	C6	H7	102.817
O1	C6	C8	110.962	H2	O1	C6	109.544
C3	C6	H7	109.774	C3	C6	C8	112.923
H4	C3	H5	107.765	H4	C3	C6	110.986
H4	C3	H15	108.328	H5	C3	C6	110.947
H5	C3	H15	108.473	C6	C3	H15	110.243
C6	C8	H9	108.636	C6	C8	H10	108.691
C6	C8	C11	113.010	H7	C6	C8	109.333
C8	C11	H12	110.867	C8	C11	H13	110.531
C8	C11	H14	111.258	H9	C8	H10	106.435
H9	C8	C11	109.834	H10	C8	C11	110.009
H12	C11	H13	107.664	H12	C11	H14	107.868
H13	C11	H14	108.527

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

using model chemistry: B3LYP/LANL2DZ

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	-0.483
2	H	0.325
3	C	-0.661
4	H	0.184
5	H	0.197
6	C	0.028
7	H	0.187
8	C	-0.319
9	H	0.176
10	H	0.168
11	C	-0.636
12	H	0.192
13	H	0.222
14	H	0.195
15	H	0.225

	x	y	z	Total
	-0.188	-1.740	1.149	2.094
CHELPG
AIM
ESP

	x	y	z
x	7.350	0.105	-0.099
y	0.105	6.666	0.164
z	-0.099	0.164	6.430

<r²>	149.339
(<r²>)^1/2	12.220

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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