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	hartrees
Energy at 0K	-233.497640
Energy at 298.15K	-233.508815
HF Energy	-233.497640
Nuclear repulsion energy	194.096287

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3840	3690	16.72
2	A	3133	3011	33.67
3	A	3131	3009	10.52
4	A	3115	2994	46.35
5	A	3108	2987	28.88
6	A	3066	2946	23.04
7	A	3047	2929	48.58
8	A	3046	2928	12.28
9	A	3033	2915	10.72
10	A	3013	2895	17.40
11	A	1502	1444	7.43
12	A	1490	1432	15.50
13	A	1488	1430	0.63
14	A	1487	1429	4.20
15	A	1471	1414	0.33
16	A	1418	1363	36.99
17	A	1403	1349	14.64
18	A	1398	1344	10.15
19	A	1390	1336	2.30
20	A	1337	1285	2.49
21	A	1321	1269	3.11
22	A	1259	1210	6.32
23	A	1191	1145	21.82
24	A	1144	1099	18.52
25	A	1096	1054	72.17
26	A	1059	1018	0.97
27	A	1007	968	19.78
28	A	977	939	9.28
29	A	932	896	9.25
30	A	822	790	5.23
31	A	775	745	0.54
32	A	498	478	10.96
33	A	461	443	5.71
34	A	376	361	7.63
35	A	266	256	94.51
36	A	252	242	4.03
37	A	230	221	8.95
38	A	216	208	0.63
39	A	120	116	0.15

Atom	x (Å)	y (Å)	z (Å)
O1	0.522	1.405	-0.054
H2	0.644	1.427	-1.008
C3	1.799	-0.661	0.003
H4	1.950	-0.679	-1.079
H5	1.797	-1.691	0.365
C6	0.481	0.036	0.330
H7	0.359	0.064	1.415
C8	-0.725	-0.690	-0.270
H9	-0.717	-1.730	0.066
H10	-0.605	-0.702	-1.358
C11	-2.063	-0.045	0.100
H12	-2.202	-0.051	1.182
H13	-2.090	0.991	-0.236
H14	-2.901	-0.577	-0.353
H15	2.638	-0.133	0.458

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9617	2.4297	2.7263	3.3740	1.4219	1.9957	2.4477	3.3730	2.7222	2.9680	3.3266	2.6504	3.9667	2.6657
H2	0.9617		2.5912	2.4785	3.5959	1.9362	2.7942	2.6269	3.6015	2.4930	3.2749	3.8832	2.8741	4.1247	2.9251
C3	2.4297	2.5912		1.0927	1.0915	1.5266	2.1435	2.5396	2.7346	2.7636	3.9129	4.2155	4.2319	4.7149	1.0907
H4	2.7263	2.4785	1.0927		1.7698	2.1573	3.0502	2.7949	3.0868	2.5705	4.2309	4.7689	4.4515	4.9063	1.7704
H5	3.3740	3.5959	1.0915	1.7698		2.1713	2.4999	2.7866	2.5315	3.1172	4.2048	4.3980	4.7596	4.8813	1.7731
C6	1.4219	1.9362	1.5266	2.1573	2.1713		1.0921	1.5312	2.1510	2.1395	2.5566	2.8165	2.8002	3.5051	2.1672
H7	1.9957	2.7942	2.1435	3.0502	2.4999	1.0921		2.1409	2.4889	3.0344	2.7581	2.5734	3.0949	3.7635	2.4801
C8	2.4477	2.6269	2.5396	2.7949	2.7866	1.5312	2.1409		1.0930	1.0950	1.5312	2.1673	2.1650	2.1805	3.4863
H9	3.3730	3.6015	2.7346	3.0868	2.5315	2.1510	2.4889	1.0930		1.7605	2.1575	2.5037	3.0623	2.5055	3.7364
H10	2.7222	2.4930	2.7636	2.5705	3.1172	2.1395	3.0344	1.0950	1.7605		2.1648	3.0703	2.5155	2.5096	3.7608
C11	2.9680	3.2749	3.9129	4.2309	4.2048	2.5566	2.7581	1.5312	2.1575	2.1648		1.0907	1.0888	1.0911	4.7161
H12	3.3266	3.8832	4.2155	4.7689	4.3980	2.8165	2.5734	2.1673	2.5037	3.0703	1.0907		1.7633	1.7672	4.8944
H13	2.6504	2.8741	4.2319	4.4515	4.7596	2.8002	3.0949	2.1650	3.0623	2.5155	1.0888	1.7633		1.7688	4.9088
H14	3.9667	4.1247	4.7149	4.9063	4.8813	3.5051	3.7635	2.1805	2.5055	2.5096	1.0911	1.7672	1.7688		5.6161
H15	2.6657	2.9251	1.0907	1.7704	1.7731	2.1672	2.4801	3.4863	3.7364	3.7608	4.7161	4.8944	4.9088	5.6161

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.937	O1	C6	H7	104.324
O1	C6	C8	111.912	H2	O1	C6	107.053
C3	C6	H7	108.744	C3	C6	C8	112.306
H4	C3	H5	108.252	H4	C3	C6	109.793
H4	C3	H15	108.364	H5	C3	C6	110.973
H5	C3	H15	108.689	C6	C3	H15	110.694
C6	C8	H9	108.952	C6	C8	H10	107.957
C6	C8	C11	113.196	H7	C6	C8	108.224
C8	C11	H12	110.376	C8	C11	H13	110.307
C8	C11	H14	111.406	H9	C8	H10	107.145
H9	C8	C11	109.472	H10	C8	C11	109.929
H12	C11	H13	108.000	H12	C11	H14	108.184
H13	C11	H14	108.467

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

using model chemistry: HSEh1PBE/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	-0.345
2	H	0.192
3	C	-0.287
4	H	0.078
5	H	0.087
6	C	0.103
7	H	0.075
8	C	-0.162
9	H	0.082
10	H	0.076
11	C	-0.295
12	H	0.090
13	H	0.100
14	H	0.097
15	H	0.108

	x	y	z	Total
	0.184	-1.218	-0.893	1.522
CHELPG
AIM
ESP

	x	y	z
x	8.993	-0.173	-0.077
y	-0.173	7.693	-0.064
z	-0.077	-0.064	7.486

<r²>	145.314
(<r²>)^1/2	12.055

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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