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	hartrees
Energy at 0K	-233.689074
Energy at 298.15K	-233.700317
HF Energy	-233.689074
Nuclear repulsion energy	193.891291

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3874	3703	16.95
2	A	3143	3005	27.14
3	A	3137	2999	21.61
4	A	3122	2984	58.20
5	A	3118	2981	23.90
6	A	3077	2942	26.50
7	A	3063	2928	23.55
8	A	3053	2919	27.47
9	A	3043	2909	19.70
10	A	3025	2892	21.43
11	A	1516	1450	6.99
12	A	1510	1444	10.37
13	A	1505	1439	3.01
14	A	1497	1431	6.45
15	A	1482	1417	0.37
16	A	1427	1364	16.36
17	A	1418	1355	29.54
18	A	1411	1349	18.88
19	A	1406	1344	2.19
20	A	1346	1286	2.56
21	A	1338	1279	1.35
22	A	1268	1212	5.63
23	A	1197	1144	21.01
24	A	1146	1096	21.05
25	A	1106	1057	71.54
26	A	1057	1011	2.03
27	A	1013	968	17.12
28	A	998	954	10.44
29	A	934	893	8.98
30	A	832	795	5.55
31	A	777	743	0.40
32	A	505	483	8.96
33	A	470	449	6.08
34	A	380	364	7.45
35	A	267	256	71.91
36	A	262	251	33.26
37	A	235	225	0.25
38	A	233	223	6.44
39	A	113	108	0.08

Atom	x (Å)	y (Å)	z (Å)
O1	-0.535	1.404	0.057
H2	-0.674	1.432	1.006
C3	-1.786	-0.672	-0.011
H4	-1.938	-0.723	1.070
H5	-1.785	-1.692	-0.396
C6	-0.478	0.033	-0.330
H7	-0.346	0.070	-1.415
C8	0.728	-0.672	0.285
H9	0.705	-1.722	-0.014
H10	0.613	-0.663	1.375
C11	2.059	-0.047	-0.108
H12	2.214	-0.116	-1.187
H13	2.083	1.008	0.162
H14	2.894	-0.549	0.381
H15	-2.625	-0.134	-0.450

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9599	2.4240	2.7420	3.3692	1.4253	1.9949	2.4401	3.3640	2.7069	2.9769	3.3779	2.6505	3.9591	2.6432
H2	0.9599		2.5876	2.4992	3.6001	1.9446	2.7968	2.6286	3.5908	2.4861	3.3015	3.9423	2.9150	4.1284	2.8942
C3	2.4240	2.5876		1.0934	1.0905	1.5199	2.1427	2.5307	2.7034	2.7704	3.8966	4.2053	4.2214	4.6975	1.0889
H4	2.7420	2.4992	1.0934		1.7644	2.1604	3.0556	2.7792	3.0268	2.5696	4.2219	4.7642	4.4713	4.8838	1.7693
H5	3.3692	3.6001	1.0905	1.7644		2.1659	2.4923	2.7965	2.5199	3.1542	4.1917	4.3703	4.7504	4.8791	1.7706
C6	1.4253	1.9446	1.5199	2.1604	2.1659		1.0926	1.5261	2.1405	2.1409	2.5477	2.8279	2.7839	3.4944	2.1568
H7	1.9949	2.7968	2.1427	3.0556	2.4923	1.0926		2.1432	2.5059	3.0399	2.7398	2.5767	3.0443	3.7556	2.4824
C8	2.4401	2.6286	2.5307	2.7792	2.7965	1.5261	2.1432		1.0928	1.0961	1.5228	2.1642	2.1619	2.1718	3.4738
H9	3.3640	3.5908	2.7034	3.0268	2.5199	2.1405	2.5059	1.0928		1.7499	2.1564	2.4962	3.0632	2.5147	3.7150
H10	2.7069	2.4861	2.7704	2.5696	3.1542	2.1409	3.0399	1.0961	1.7499		2.1619	3.0702	2.5351	2.4911	3.7540
C11	2.9769	3.3015	3.8966	4.2219	4.1917	2.5477	2.7398	1.5228	2.1564	2.1619		1.0913	1.0886	1.0898	4.6971
H12	3.3779	3.9423	4.2053	4.7642	4.3703	2.8279	2.5767	2.1642	2.4962	3.0702	1.0913		1.7597	1.7626	4.8939
H13	2.6505	2.9150	4.2214	4.4713	4.7504	2.7839	3.0443	2.1619	3.0632	2.5351	1.0886	1.7597		1.7682	4.8829
H14	3.9591	4.1284	4.6975	4.8838	4.8791	3.4944	3.7556	2.1718	2.5147	2.4911	1.0898	1.7626	1.7682		5.5960
H15	2.6432	2.8942	1.0889	1.7693	1.7706	2.1568	2.4824	3.4738	3.7150	3.7540	4.6971	4.8939	4.8829	5.5960

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.742	O1	C6	H7	104.018
O1	C6	C8	111.497	H2	O1	C6	107.629
C3	C6	H7	109.108	C3	C6	C8	112.371
H4	C3	H5	107.785	H4	C3	C6	110.456
H4	C3	H15	108.334	H5	C3	C6	111.069
H5	C3	H15	108.665	C6	C3	H15	110.441
C6	C8	H9	108.504	C6	C8	H10	108.353
C6	C8	C11	113.365	H7	C6	C8	108.728
C8	C11	H12	110.684	C8	C11	H13	110.656
C8	C11	H14	111.377	H9	C8	H10	106.152
H9	C8	C11	109.976	H10	C8	C11	110.216
H12	C11	H13	107.655	H12	C11	H14	107.821
H13	C11	H14	108.517

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

using model chemistry: wB97X-D/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	-0.342
2	H	0.184
3	C	-0.280
4	H	0.077
5	H	0.085
6	C	0.102
7	H	0.083
8	C	-0.177
9	H	0.088
10	H	0.083
11	C	-0.276
12	H	0.083
13	H	0.095
14	H	0.090
15	H	0.105

	x	y	z	Total
	-0.144	-1.251	0.901	1.548
CHELPG
AIM
ESP

	x	y	z
x	8.861	0.163	-0.077
y	0.163	7.640	0.060
z	-0.077	0.060	7.465

<r²>	145.615
(<r²>)^1/2	12.067

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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