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	hartrees
Energy at 0K	-233.380289
Energy at 298.15K	-233.391557
HF Energy	-233.148098
Nuclear repulsion energy	193.205781

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3738	3548	8.66
2	A	3175	3014	28.07
3	A	3169	3008	21.02
4	A	3151	2991	46.26
5	A	3143	2983	38.18
6	A	3101	2944	32.23
7	A	3089	2932	19.32
8	A	3084	2927	24.15
9	A	3069	2913	18.38
10	A	3045	2890	22.02
11	A	1560	1480	5.58
12	A	1547	1469	9.95
13	A	1546	1467	0.08
14	A	1543	1465	5.26
15	A	1531	1453	0.44
16	A	1460	1386	15.73
17	A	1453	1379	17.72
18	A	1444	1371	24.50
19	A	1431	1358	3.22
20	A	1372	1303	3.16
21	A	1358	1289	6.22
22	A	1292	1227	5.46
23	A	1211	1150	13.54
24	A	1160	1101	20.75
25	A	1115	1058	69.49
26	A	1068	1014	4.51
27	A	1024	972	14.90
28	A	1001	950	11.20
29	A	944	896	12.48
30	A	835	792	6.13
31	A	790	750	0.65
32	A	502	477	13.16
33	A	469	445	7.90
34	A	380	361	14.76
35	A	312	296	111.03
36	A	259	246	0.46
37	A	242	230	1.79
38	A	225	213	0.08
39	A	120	114	0.11

Atom	x (Å)	y (Å)	z (Å)
O1	-0.516	1.412	0.054
H2	-0.632	1.428	1.018
C3	-1.816	-0.657	-0.001
H4	-1.966	-0.678	1.083
H5	-1.826	-1.689	-0.365
C6	-0.486	0.035	-0.331
H7	-0.367	0.067	-1.418
C8	0.730	-0.700	0.266
H9	0.723	-1.740	-0.078
H10	0.610	-0.722	1.356
C11	2.075	-0.045	-0.099
H12	2.215	-0.039	-1.182
H13	2.098	0.988	0.250
H14	2.915	-0.582	0.350
H15	-2.654	-0.120	-0.452

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9714	2.4446	2.7438	3.3920	1.4302	1.9994	2.4613	3.3898	2.7416	2.9763	3.3305	2.6558	3.9796	2.6785
H2	0.9714		2.6059	2.4935	3.6129	1.9452	2.8031	2.6365	3.6165	2.5060	3.2780	3.8861	2.8707	4.1318	2.9406
C3	2.4446	2.6059		1.0947	1.0937	1.5361	2.1524	2.5603	2.7621	2.7812	3.9400	4.2458	4.2538	4.7452	1.0930
H4	2.7438	2.4935	1.0947		1.7719	2.1682	3.0606	2.8171	3.1164	2.5914	4.2573	4.7979	4.4709	4.9371	1.7726
H5	3.3920	3.6129	1.0937	1.7719		2.1838	2.5138	2.8118	2.5661	3.1359	4.2410	4.4402	4.7898	4.9209	1.7761
C6	1.4302	1.9452	1.5361	2.1682	2.1838		1.0934	1.5406	2.1627	2.1496	2.5719	2.8321	2.8145	3.5228	2.1775
H7	1.9994	2.8031	2.1524	3.0606	2.5138	1.0934		2.1507	2.5001	3.0450	2.7775	2.5946	3.1154	3.7842	2.4896
C8	2.4613	2.6365	2.5603	2.8171	2.8118	1.5406	2.1507		1.0954	1.0971	1.5397	2.1770	2.1733	2.1904	3.5074
H9	3.3898	3.6165	2.7621	3.1164	2.5661	2.1627	2.5001	1.0954		1.7627	2.1677	2.5173	3.0725	2.5157	3.7648
H10	2.7416	2.5060	2.7812	2.5914	3.1359	2.1496	3.0450	1.0971	1.7627		2.1720	3.0795	2.5221	2.5187	3.7802
C11	2.9763	3.2780	3.9400	4.2573	4.2410	2.5719	2.7775	1.5397	2.1677	2.1720		1.0928	1.0905	1.0936	4.7425
H12	3.3305	3.8861	4.2458	4.7979	4.4402	2.8321	2.5946	2.1770	2.5173	3.0795	1.0928		1.7661	1.7702	4.9239
H13	2.6558	2.8707	4.2538	4.4709	4.7898	2.8145	3.1154	2.1733	3.0725	2.5221	1.0905	1.7661		1.7726	4.9301
H14	3.9796	4.1318	4.7452	4.9371	4.9209	3.5228	3.7842	2.1904	2.5157	2.5187	1.0936	1.7702	1.7726		5.6458
H15	2.6785	2.9406	1.0930	1.7726	1.7761	2.1775	2.4896	3.5074	3.7648	3.7802	4.7425	4.9239	4.9301	5.6458

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.949	O1	C6	H7	103.994
O1	C6	C8	111.832	H2	O1	C6	106.620
C3	C6	H7	108.709	C3	C6	C8	112.637
H4	C3	H5	108.131	H4	C3	C6	109.868
H4	C3	H15	108.249	H5	C3	C6	111.166
H5	C3	H15	108.631	C6	C3	H15	110.708
C6	C8	H9	109.092	C6	C8	H10	107.984
C6	C8	C11	113.223	H7	C6	C8	108.276
C8	C11	H12	110.424	C8	C11	H13	110.272
C8	C11	H14	111.448	H9	C8	H10	107.021
H9	C8	C11	109.543	H10	C8	C11	109.781
H12	C11	H13	107.977	H12	C11	H14	108.118
H13	C11	H14	108.497

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

using model chemistry: B2PLYP/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	-0.674
2	H	0.399
3	C	-0.475
4	H	0.138
5	H	0.152
6	C	0.151
7	H	0.149
8	C	-0.289
9	H	0.143
10	H	0.128
11	C	-0.460
12	H	0.149
13	H	0.170
14	H	0.148
15	H	0.169

	x	y	z
x	7.433	0.047	-0.049
y	0.047	6.635	0.153
z	-0.049	0.153	6.582

<r²>	146.280
(<r²>)^1/2	12.095

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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