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	hartrees
Energy at 0K	-44.513427
Energy at 298.15K	-44.524461
Nuclear repulsion energy	111.825339

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3840	3675	10.81
2	A	3168	3033	54.75
3	A	3165	3030	19.51
4	A	3151	3017	69.88
5	A	3144	3009	47.15
6	A	3112	2979	32.79
7	A	3094	2961	22.03
8	A	3073	2942	31.91
9	A	3062	2931	27.06
10	A	3053	2922	26.39
11	A	1502	1437	9.98
12	A	1490	1426	14.77
13	A	1487	1423	1.57
14	A	1484	1421	6.27
15	A	1471	1408	0.65
16	A	1417	1357	31.42
17	A	1406	1346	22.96
18	A	1398	1338	16.67
19	A	1377	1318	3.20
20	A	1321	1265	0.88
21	A	1297	1242	3.81
22	A	1236	1183	5.84
23	A	1183	1132	39.11
24	A	1133	1084	19.63
25	A	1088	1042	68.16
26	A	1056	1011	5.24
27	A	1000	957	20.73
28	A	960	919	10.33
29	A	927	887	4.64
30	A	812	778	5.00
31	A	756	723	2.62
32	A	483	462	14.89
33	A	442	423	6.45
34	A	358	343	9.39
35	A	288	275	112.39
36	A	245	234	0.97
37	A	221	212	5.87
38	A	217	208	0.34
39	A	117	112	0.14

Atom	x (Å)	y (Å)	z (Å)
O1	-0.523	1.417	0.062
H2	-0.695	1.428	1.017
C3	-1.805	-0.670	-0.013
H4	-1.961	-0.727	1.079
H5	-1.808	-1.701	-0.404
C6	-0.480	0.040	-0.336
H7	-0.345	0.078	-1.430
C8	0.729	-0.688	0.288
H9	0.706	-1.748	-0.022
H10	0.614	-0.683	1.388
C11	2.071	-0.050	-0.109
H12	2.230	-0.120	-1.198
H13	2.086	1.017	0.160
H14	2.918	-0.548	0.390
H15	-2.653	-0.124	-0.455

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9701	2.4505	2.7748	3.4042	1.4332	2.0121	2.4594	3.3955	2.7317	2.9850	3.3956	2.6410	3.9758	2.6795
H2	0.9701		2.5875	2.5002	3.6120	1.9492	2.8158	2.6523	3.6224	2.5114	3.3317	3.9820	2.9381	4.1650	2.9002
C3	2.4505	2.5875		1.1051	1.1025	1.5383	2.1677	2.5521	2.7324	2.7964	3.9271	4.2420	4.2450	4.7422	1.1005
H4	2.7748	2.5002	1.1051		1.7812	2.1878	3.0914	2.8045	3.0606	2.5946	4.2582	4.8090	4.5020	4.9313	1.7878
H5	3.4042	3.6120	1.1025	1.7812		2.1913	2.5214	2.8178	2.5429	3.1807	4.2263	4.4089	4.7823	4.9291	1.7893
C6	1.4332	1.9492	1.5383	2.1878	2.1913		1.1031	1.5427	2.1680	2.1662	2.5625	2.8485	2.7897	3.5237	2.1828
H7	2.0121	2.8158	2.1677	3.0914	2.5214	1.1031		2.1658	2.5336	3.0729	2.7567	2.5935	3.0529	3.7882	2.5133
C8	2.4594	2.6523	2.5521	2.8045	2.8178	1.5427	2.1658		1.1040	1.1066	1.5384	2.1875	2.1834	2.1961	3.5080
H9	3.3955	3.6224	2.7324	3.0606	2.5429	2.1680	2.5336	1.1040		1.7694	2.1805	2.5214	3.0958	2.5504	3.7551
H10	2.7317	2.5114	2.7964	2.5946	3.1807	2.1662	3.0729	1.1066	1.7694		2.1830	3.1014	2.5623	2.5146	3.7929
C11	2.9850	3.3317	3.9271	4.2582	4.2263	2.5625	2.7567	1.5384	2.1805	2.1830		1.1029	1.1010	1.1016	4.7374
H12	3.3956	3.9820	4.2420	4.8090	4.4089	2.8485	2.5935	2.1875	2.5214	3.1014	1.1029		1.7777	1.7823	4.9395
H13	2.6410	2.9381	4.2450	4.5020	4.7823	2.7897	3.0529	2.1834	3.0958	2.5623	1.1010	1.7777		1.7874	4.9131
H14	3.9758	4.1650	4.7422	4.9313	4.9291	3.5237	3.7882	2.1961	2.5504	2.5146	1.1016	1.7823	1.7874		5.6505
H15	2.6795	2.9002	1.1005	1.7878	1.7893	2.1828	2.5133	3.5080	3.7551	3.7929	4.7374	4.9395	4.9131	5.6505

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	111.059	O1	C6	H7	104.241
O1	C6	C8	111.420	H2	O1	C6	106.808
C3	C6	H7	109.192	C3	C6	C8	111.859
H4	C3	H5	107.578	H4	C3	C6	110.644
H4	C3	H15	108.299	H5	C3	C6	111.076
H5	C3	H15	108.619	C6	C3	H15	110.522
C6	C8	H9	108.866	C6	C8	H10	108.582
C6	C8	C11	112.543	H7	C6	C8	108.748
C8	C11	H12	110.748	C8	C11	H13	110.531
C8	C11	H14	111.508	H9	C8	H10	106.337
H9	C8	C11	110.130	H10	C8	C11	110.175
H12	C11	H13	107.535	H12	C11	H14	107.897
H13	C11	H14	108.487

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

using model chemistry: B1B95/CEP-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	-0.452
2	H	0.356
3	C	-0.419
4	H	0.112
5	H	0.129
6	C	-0.084
7	H	0.152
8	C	-0.237
9	H	0.120
10	H	0.101
11	C	-0.418
12	H	0.122
13	H	0.148
14	H	0.175
15	H	0.193

	x	y	z	Total
	-0.217	-1.462	1.025	1.799
CHELPG
AIM
ESP

	x	y	z
x	7.733	0.207	-0.123
y	0.207	6.565	0.081
z	-0.123	0.081	6.335

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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