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	hartrees
Energy at 0K	-233.455026
Energy at 298.15K	-233.465986
HF Energy	-233.455026
Nuclear repulsion energy	192.515969

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3685	3641	9.39
2	A	3053	3016	32.51
3	A	3051	3014	9.72
4	A	3036	2999	41.05
5	A	3027	2991	30.36
6	A	2982	2946	24.35
7	A	2970	2934	30.73
8	A	2963	2927	37.90
9	A	2954	2918	4.81
10	A	2931	2896	16.60
11	A	1456	1438	6.66
12	A	1444	1427	15.83
13	A	1441	1424	2.24
14	A	1441	1423	2.10
15	A	1424	1406	0.38
16	A	1367	1350	31.80
17	A	1354	1338	14.84
18	A	1350	1333	5.55
19	A	1335	1319	3.73
20	A	1290	1275	1.83
21	A	1274	1259	3.73
22	A	1216	1202	6.25
23	A	1140	1127	13.65
24	A	1100	1087	15.41
25	A	1052	1040	61.75
26	A	1020	1007	2.76
27	A	970	958	21.59
28	A	944	932	11.81
29	A	892	881	15.11
30	A	793	784	5.62
31	A	748	738	0.53
32	A	481	475	9.91
33	A	445	440	5.26
34	A	364	359	6.70
35	A	257	254	84.77
36	A	243	241	4.62
37	A	220	217	11.73
38	A	207	204	0.58
39	A	115	114	0.17

Atom	x (Å)	y (Å)	z (Å)
O1	-0.541	1.418	0.055
H2	-0.687	1.449	1.016
C3	-1.795	-0.680	-0.010
H4	-1.952	-0.729	1.079
H5	-1.795	-1.710	-0.394
C6	-0.482	0.033	-0.329
H7	-0.351	0.070	-1.423
C8	0.734	-0.677	0.282
H9	0.714	-1.736	-0.024
H10	0.617	-0.677	1.381
C11	2.073	-0.046	-0.107
H12	2.233	-0.105	-1.193
H13	2.098	1.014	0.175
H14	2.914	-0.555	0.383
H15	-2.642	-0.142	-0.455

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9724	2.4454	2.7665	3.4000	1.4390	2.0095	2.4635	3.3952	2.7370	3.0008	3.4021	2.6729	3.9928	2.6663
H2	0.9724		2.6100	2.5197	3.6321	1.9632	2.8214	2.6598	3.6304	2.5200	3.3331	3.9772	2.9415	4.1692	2.9185
C3	2.4454	2.6100		1.1018	1.0994	1.5279	2.1548	2.5465	2.7220	2.7852	3.9211	4.2378	4.2503	4.7279	1.0977
H4	2.7665	2.5197	1.1018		1.7769	2.1736	3.0761	2.8026	3.0555	2.5877	4.2515	4.8032	4.5016	4.9192	1.7823
H5	3.4000	3.6321	1.0994	1.7769		2.1828	2.5120	2.8142	2.5354	3.1682	4.2201	4.4088	4.7854	4.9106	1.7838
C6	1.4390	1.9632	1.5279	2.1736	2.1828		1.1028	1.5348	2.1559	2.1529	2.5657	2.8526	2.8060	3.5194	2.1711
H7	2.0095	2.8214	2.1548	3.0761	2.5120	1.1028		2.1551	2.5200	3.0594	2.7612	2.6006	3.0733	3.7839	2.4958
C8	2.4635	2.6598	2.5465	2.8026	2.8142	1.5348	2.1551		1.1022	1.1052	1.5302	2.1797	2.1753	2.1859	3.4973
H9	3.3952	3.6304	2.7220	3.0555	2.5354	2.1559	2.5200	1.1022		1.7623	2.1699	2.5168	3.0850	2.5305	3.7400
H10	2.7370	2.5200	2.7852	2.5877	3.1682	2.1529	3.0594	1.1052	1.7623		2.1749	3.0928	2.5511	2.5076	3.7794
C11	3.0008	3.3331	3.9211	4.2515	4.2201	2.5657	2.7612	1.5302	2.1699	2.1749		1.0999	1.0973	1.0985	4.7291
H12	3.4021	3.9772	4.2378	4.8032	4.4088	2.8526	2.6006	2.1797	2.5168	3.0928	1.0999		1.7725	1.7752	4.9310
H13	2.6729	2.9415	4.2503	4.5016	4.7854	2.8060	3.0733	2.1753	3.0850	2.5511	1.0973	1.7725		1.7808	4.9200
H14	3.9928	4.1692	4.7279	4.9192	4.9106	3.5194	3.7839	2.1859	2.5305	2.5076	1.0985	1.7752	1.7808		5.6348
H15	2.6663	2.9185	1.0977	1.7823	1.7838	2.1711	2.4958	3.4973	3.7400	3.7794	4.7291	4.9310	4.9200	5.6348

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.986	O1	C6	H7	103.689
O1	C6	C8	111.829	H2	O1	C6	107.414
C3	C6	H7	108.921	C3	C6	C8	112.497
H4	C3	H5	107.654	H4	C3	C6	110.448
H4	C3	H15	108.257	H5	C3	C6	111.322
H5	C3	H15	108.558	C6	C3	H15	110.497
C6	C8	H9	108.571	C6	C8	H10	108.171
C6	C8	C11	113.670	H7	C6	C8	108.478
C8	C11	H12	110.881	C8	C11	H13	110.693
C8	C11	H14	111.467	H9	C8	H10	105.947
H9	C8	C11	109.976	H10	C8	C11	110.195
H12	C11	H13	107.552	H12	C11	H14	107.707
H13	C11	H14	108.393

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.326
2	H	0.173
3	C	-0.262
4	H	0.061
5	H	0.069
6	C	0.173
7	H	0.044
8	C	-0.108
9	H	0.049
10	H	0.041
11	C	-0.241
12	H	0.070
13	H	0.081
14	H	0.078
15	H	0.096

	x	y	z	Total
	-0.170	-1.243	0.872	1.528
CHELPG
AIM
ESP

	x	y	z
x	9.667	0.186	-0.078
y	0.186	8.253	0.072
z	-0.078	0.072	7.934

<r²>	147.650
(<r²>)^1/2	12.151

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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