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	hartrees
Energy at 0K	-233.770374
Energy at 298.15K	-233.781506
HF Energy	-233.770374
Nuclear repulsion energy	193.041366

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3789	3666	16.46
2	A	3103	3002	37.80
3	A	3101	3000	12.84
4	A	3083	2983	56.27
5	A	3078	2978	27.36
6	A	3039	2940	31.30
7	A	3027	2929	7.72
8	A	3027	2928	44.13
9	A	3015	2917	11.70
10	A	2993	2895	18.35
11	A	1508	1459	6.64
12	A	1498	1449	12.61
13	A	1496	1447	0.52
14	A	1494	1445	3.93
15	A	1479	1431	0.30
16	A	1416	1370	12.51
17	A	1409	1363	23.80
18	A	1405	1359	10.89
19	A	1391	1346	3.62
20	A	1335	1291	1.21
21	A	1327	1284	5.00
22	A	1259	1218	7.57
23	A	1178	1139	12.97
24	A	1132	1095	18.03
25	A	1088	1052	64.02
26	A	1033	999	6.27
27	A	1002	969	14.89
28	A	980	949	14.55
29	A	916	886	18.75
30	A	817	791	6.02
31	A	770	745	0.81
32	A	494	478	8.16
33	A	459	444	5.81
34	A	375	363	5.27
35	A	258	249	82.91
36	A	252	244	10.51
37	A	229	222	17.65
38	A	214	207	0.09
39	A	114	111	0.24

Atom	x (Å)	y (Å)	z (Å)
O1	-0.547	1.412	0.053
H2	-0.700	1.473	1.001
C3	-1.789	-0.686	-0.012
H4	-1.955	-0.732	1.068
H5	-1.778	-1.709	-0.391
C6	-0.481	0.037	-0.325
H7	-0.350	0.065	-1.410
C8	0.733	-0.669	0.287
H9	0.712	-1.720	-0.012
H10	0.625	-0.660	1.378
C11	2.072	-0.047	-0.110
H12	2.221	-0.099	-1.190
H13	2.118	1.002	0.180
H14	2.903	-0.569	0.366
H15	-2.630	-0.159	-0.463

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9621	2.4388	2.7584	3.3839	1.4274	1.9986	2.4544	3.3765	2.7241	3.0024	3.3899	2.6994	3.9907	2.6597
H2	0.9621		2.6218	2.5382	3.6365	1.9670	2.8141	2.6745	3.6358	2.5393	3.3509	3.9756	2.9728	4.1901	2.9212
C3	2.4388	2.6218		1.0935	1.0911	1.5273	2.1424	2.5404	2.7072	2.7859	3.9153	4.2213	4.2608	4.7094	1.0897
H4	2.7584	2.5382	1.0935		1.7645	2.1692	3.0580	2.7999	3.0424	2.5994	4.2512	4.7896	4.5149	4.9114	1.7688
H5	3.3839	3.6365	1.0911	1.7645		2.1759	2.4946	2.8011	2.5187	3.1624	4.2028	4.3846	4.7804	4.8769	1.7700
C6	1.4274	1.9670	1.5273	2.1692	2.1759		1.0929	1.5325	2.1474	2.1471	2.5637	2.8407	2.8182	3.5070	2.1622
H7	1.9986	2.8141	2.1424	3.0580	2.4946	1.0929		2.1431	2.5040	3.0410	2.7516	2.5862	3.0821	3.7603	2.4788
C8	2.4544	2.6745	2.5404	2.7999	2.8011	1.5325	2.1431		1.0932	1.0959	1.5288	2.1728	2.1728	2.1738	3.4834
H9	3.3765	3.6358	2.7072	3.0424	2.5187	2.1474	2.5040	1.0932		1.7501	2.1585	2.5087	3.0698	2.5038	3.7163
H10	2.7241	2.5393	2.7859	2.5994	3.1624	2.1471	3.0410	1.0959	1.7501		2.1638	3.0750	2.5348	2.4946	3.7729
C11	3.0024	3.3509	3.9153	4.2512	4.2028	2.5637	2.7516	1.5288	2.1585	2.1638		1.0917	1.0890	1.0906	4.7167
H12	3.3899	3.9756	4.2213	4.7896	4.3846	2.8407	2.5862	2.1728	2.5087	3.0750	1.0917		1.7605	1.7623	4.9059
H13	2.6994	2.9728	4.2608	4.5149	4.7804	2.8182	3.0821	2.1728	3.0698	2.5348	1.0890	1.7605		1.7659	4.9302
H14	3.9907	4.1901	4.7094	4.9114	4.8769	3.5070	3.7603	2.1738	2.5038	2.4946	1.0906	1.7623	1.7659		5.6100
H15	2.6597	2.9212	1.0897	1.7688	1.7700	2.1622	2.4788	3.4834	3.7163	3.7729	4.7167	4.9059	4.9302	5.6100

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	111.218	O1	C6	H7	104.147
O1	C6	C8	111.985	H2	O1	C6	109.268
C3	C6	H7	108.563	C3	C6	C8	112.249
H4	C3	H5	107.743	H4	C3	C6	110.634
H4	C3	H15	108.232	H5	C3	C6	111.311
H5	C3	H15	108.511	C6	C3	H15	110.308
C6	C8	H9	108.573	C6	C8	H10	108.403
C6	C8	C11	113.748	H7	C6	C8	108.261
C8	C11	H12	110.927	C8	C11	H13	111.089
C8	C11	H14	111.073	H9	C8	H10	106.156
H9	C8	C11	109.704	H10	C8	C11	109.965
H12	C11	H13	107.664	H12	C11	H14	107.715
H13	C11	H14	108.227

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

using model chemistry: B3LYPultrafine/aug-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	-0.637
2	H	0.082
3	C	-0.917
4	H	0.183
5	H	0.200
6	C	0.746
7	H	0.333
8	C	-0.267
9	H	0.204
10	H	0.140
11	C	-0.772
12	H	0.165
13	H	0.232
14	H	0.167
15	H	0.143

	x	y	z	Total
	-0.167	-1.389	0.868	1.646
CHELPG
AIM
ESP

	x	y	z
x	9.635	0.159	-0.085
y	0.159	8.362	0.051
z	-0.085	0.051	7.913

<r²>	147.378
(<r²>)^1/2	12.140

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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