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	hartrees
Energy at 0K	-232.499888
Energy at 298.15K	-232.511020
Nuclear repulsion energy	195.097403

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3695	3650	14.03
2	A	3065	3027	16.45
3	A	3062	3025	6.76
4	A	3046	3008	24.71
5	A	3032	2995	22.88
6	A	2988	2952	18.29
7	A	2970	2934	26.80
8	A	2960	2924	34.03
9	A	2949	2913	3.13
10	A	2923	2887	17.10
11	A	1437	1420	11.55
12	A	1419	1401	31.36
13	A	1417	1400	2.95
14	A	1415	1397	1.68
15	A	1398	1381	0.77
16	A	1363	1347	37.03
17	A	1341	1325	6.45
18	A	1332	1316	40.64
19	A	1323	1307	2.08
20	A	1291	1275	3.23
21	A	1255	1240	1.14
22	A	1208	1193	5.91
23	A	1160	1146	29.85
24	A	1120	1106	14.05
25	A	1071	1058	43.07
26	A	1049	1036	29.83
27	A	974	962	25.54
28	A	939	927	11.60
29	A	906	895	4.19
30	A	809	799	3.81
31	A	758	748	1.95
32	A	495	489	19.82
33	A	454	448	6.70
34	A	371	367	20.58
35	A	299	295	92.03
36	A	250	247	0.47
37	A	233	230	7.36
38	A	218	216	1.04
39	A	129	127	0.38

Atom	x (Å)	y (Å)	z (Å)
O1	-0.475	1.389	0.057
H2	-0.613	1.398	1.022
C3	-1.785	-0.627	-0.002
H4	-1.911	-0.678	1.095
H5	-1.837	-1.657	-0.389
C6	-0.474	0.032	-0.338
H7	-0.348	0.068	-1.437
C8	0.707	-0.702	0.258
H9	0.682	-1.758	-0.068
H10	0.566	-0.722	1.359
C11	2.020	-0.052	-0.093
H12	2.224	-0.132	-1.174
H13	1.977	1.020	0.152
H14	2.869	-0.503	0.443
H15	-2.624	-0.050	-0.417

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9742	2.4051	2.7227	3.3666	1.4137	1.9986	2.4104	3.3552	2.6892	2.8853	3.3334	2.4807	3.8608	2.6296
H2	0.9742		2.5538	2.4497	3.5810	1.9326	2.8080	2.5953	3.5811	2.4489	3.2063	3.8997	2.7575	4.0087	2.8654
C3	2.4051	2.5538		1.1054	1.1018	1.5050	2.1466	2.5060	2.7147	2.7175	3.8493	4.2056	4.1091	4.6760	1.0998
H4	2.7227	2.4497	1.1054		1.7800	2.1502	3.0681	2.7485	3.0408	2.4916	4.1547	4.7482	4.3461	4.8272	1.7855
H5	3.3666	3.5810	1.1018	1.7800		2.1707	2.5082	2.7927	2.5414	3.1148	4.1881	4.4079	4.6907	4.9154	1.7898
C6	1.4137	1.9326	1.5050	2.1502	2.1707		1.1068	1.5128	2.1478	2.1279	2.5078	2.8291	2.6876	3.4739	2.1529
H7	1.9986	2.8080	2.1466	3.0681	2.5082	1.1068		2.1401	2.5040	3.0454	2.7257	2.5929	2.9726	3.7689	2.4970
C8	2.4104	2.5953	2.5060	2.7485	2.7927	1.5128	2.1401		1.1050	1.1094	1.5073	2.1629	2.1427	2.1788	3.4603
H9	3.3552	3.5811	2.7147	3.0408	2.5414	2.1478	2.5040	1.1050		1.7668	2.1678	2.4984	3.0726	2.5717	3.7376
H10	2.6892	2.4489	2.7175	2.4916	3.1148	2.1279	3.0454	1.1094	1.7668		2.1613	3.0837	2.5455	2.4876	3.7119
C11	2.8853	3.2063	3.8493	4.1547	4.1881	2.5078	2.7257	1.5073	2.1678	2.1613		1.1025	1.1011	1.0999	4.6555
H12	3.3334	3.8997	4.2056	4.7482	4.4079	2.8291	2.5929	2.1629	2.4984	3.0837	1.1025		1.7741	1.7794	4.9072
H13	2.4807	2.7575	4.1091	4.3461	4.6907	2.6876	2.9726	2.1427	3.0726	2.5455	1.1011	1.7741		1.7890	4.7576
H14	3.8608	4.0087	4.6760	4.8272	4.9154	3.4739	3.7689	2.1788	2.5717	2.4876	1.0999	1.7794	1.7890		5.5776
H15	2.6296	2.8654	1.0998	1.7855	1.7898	2.1529	2.4970	3.4603	3.7376	3.7119	4.6555	4.9072	4.7576	5.5776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.943	O1	C6	H7	104.263
O1	C6	C8	110.855	H2	O1	C6	106.611
C3	C6	H7	109.601	C3	C6	C8	112.278
H4	C3	H5	107.497	H4	C3	C6	109.972
H4	C3	H15	108.132	H5	C3	C6	111.826
H5	C3	H15	108.776	C6	C3	H15	110.517
C6	C8	H9	109.270	C6	C8	H10	107.489
C6	C8	C11	112.271	H7	C6	C8	108.564
C8	C11	H12	110.990	C8	C11	H13	109.480
C8	C11	H14	112.433	H9	C8	H10	105.858
H9	C8	C11	111.237	H10	C8	C11	110.448
H12	C11	H13	107.241	H12	C11	H14	107.790
H13	C11	H14	108.742

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

using model chemistry: LSDA/6-311G**

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	-0.343
2	H	0.236
3	C	-0.384
4	H	0.127
5	H	0.145
6	C	-0.105
7	H	0.158
8	C	-0.321
9	H	0.150
10	H	0.132
11	C	-0.400
12	H	0.145
13	H	0.149
14	H	0.149
15	H	0.162

	x	y	z	Total
	-0.262	-1.191	0.915	1.525
CHELPG
AIM
ESP

	x	y	z
x	8.918	0.170	-0.082
y	0.170	7.579	0.084
z	-0.082	0.084	7.537

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-311G**

States and conformations

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