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	hartrees
Energy at 0K	-233.634368
Energy at 298.15K	-233.645543
Nuclear repulsion energy	193.462922

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3870	3683	18.10
2	A	3162	3009	38.87
3	A	3160	3008	6.05
4	A	3142	2991	46.31
5	A	3135	2984	32.49
6	A	3093	2944	27.92
7	A	3078	2930	21.26
8	A	3067	2919	27.76
9	A	3055	2907	23.81
10	A	3036	2890	22.41
11	A	1515	1442	9.16
12	A	1505	1432	18.43
13	A	1502	1430	0.76
14	A	1501	1429	4.33
15	A	1486	1415	0.51
16	A	1427	1359	27.11
17	A	1417	1349	21.07
18	A	1411	1343	13.12
19	A	1399	1332	3.07
20	A	1337	1272	1.09
21	A	1324	1260	3.45
22	A	1258	1198	5.29
23	A	1195	1138	25.40
24	A	1147	1092	20.16
25	A	1097	1044	76.18
26	A	1060	1009	0.89
27	A	1012	963	21.47
28	A	983	935	9.92
29	A	937	892	9.98
30	A	826	786	6.03
31	A	779	741	0.54
32	A	500	476	11.15
33	A	466	443	7.30
34	A	377	358	6.13
35	A	275	262	120.66
36	A	256	244	1.21
37	A	233	221	10.87
38	A	214	204	0.77
39	A	119	113	0.23

Atom	x (Å)	y (Å)	z (Å)
O1	-0.530	1.405	0.057
H2	-0.705	1.446	1.003
C3	-1.789	-0.672	-0.011
H4	-1.946	-0.733	1.073
H5	-1.792	-1.693	-0.403
C6	-0.479	0.035	-0.329
H7	-0.349	0.073	-1.417
C8	0.728	-0.674	0.283
H9	0.705	-1.727	-0.021
H10	0.616	-0.671	1.376
C11	2.062	-0.048	-0.107
H12	2.223	-0.111	-1.187
H13	2.092	1.009	0.169
H14	2.896	-0.555	0.385
H15	-2.631	-0.130	-0.448

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9631	2.4294	2.7579	3.3762	1.4242	1.9943	2.4406	3.3679	2.7139	2.9758	3.3805	2.6542	3.9612	2.6502
H2	0.9631		2.5861	2.5083	3.6069	1.9536	2.8048	2.6583	3.6203	2.5232	3.3343	3.9745	2.9509	4.1661	2.8808
C3	2.4294	2.5861		1.0964	1.0938	1.5222	2.1463	2.5345	2.7082	2.7763	3.9022	4.2186	4.2329	4.7034	1.0923
H4	2.7579	2.5083	1.0964		1.7673	2.1696	3.0658	2.7893	3.0354	2.5806	4.2335	4.7829	4.4891	4.8942	1.7734
H5	3.3762	3.6069	1.0938	1.7673		2.1712	2.4959	2.8035	2.5260	3.1634	4.2005	4.3859	4.7653	4.8880	1.7742
C6	1.4242	1.9536	1.5222	2.1696	2.1712		1.0962	1.5280	2.1454	2.1463	2.5519	2.8389	2.7939	3.5001	2.1613
H7	1.9943	2.8048	2.1463	3.0658	2.4959	1.0962		2.1468	2.5106	3.0478	2.7467	2.5891	3.0577	3.7648	2.4871
C8	2.4406	2.6583	2.5345	2.7893	2.8035	1.5280	2.1468		1.0967	1.0994	1.5237	2.1708	2.1685	2.1735	3.4805
H9	3.3679	3.6203	2.7082	3.0354	2.5260	2.1454	2.5106	1.0967		1.7540	2.1608	2.5054	3.0733	2.5180	3.7229
H10	2.7139	2.5232	2.7763	2.5806	3.1634	2.1463	3.0478	1.0994	1.7540		2.1630	3.0773	2.5409	2.4894	3.7633
C11	2.9758	3.3343	3.9022	4.2335	4.2005	2.5519	2.7467	1.5237	2.1608	2.1630		1.0946	1.0923	1.0933	4.7057
H12	3.3805	3.9745	4.2186	4.7829	4.3859	2.8389	2.5891	2.1708	2.5054	3.0773	1.0946		1.7643	1.7667	4.9099
H13	2.6542	2.9509	4.2329	4.4891	4.7653	2.7939	3.0577	2.1685	3.0733	2.5409	1.0923	1.7643		1.7718	4.8970
H14	3.9612	4.1661	4.7034	4.8942	4.8880	3.5001	3.7648	2.1735	2.5180	2.4894	1.0933	1.7667	1.7718		5.6056
H15	2.6502	2.8808	1.0923	1.7734	1.7742	2.1613	2.4871	3.4805	3.7229	3.7633	4.7057	4.9099	4.8970	5.6056

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	111.036	O1	C6	H7	103.853
O1	C6	C8	111.474	H2	O1	C6	108.291
C3	C6	H7	109.023	C3	C6	C8	112.384
H4	C3	H5	107.587	H4	C3	C6	110.843
H4	C3	H15	108.242	H5	C3	C6	111.134
H5	C3	H15	108.495	C6	C3	H15	110.432
C6	C8	H9	108.530	C6	C8	H10	108.449
C6	C8	C11	113.487	H7	C6	C8	108.671
C8	C11	H12	110.950	C8	C11	H13	110.901
C8	C11	H14	111.251	H9	C8	H10	106.008
H9	C8	C11	110.033	H10	C8	C11	110.045
H12	C11	H13	107.558	H12	C11	H14	107.712
H13	C11	H14	108.320

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.487
2	H	0.338
3	C	-0.569
4	H	0.158
5	H	0.168
6	C	0.028
7	H	0.156
8	C	-0.200
9	H	0.161
10	H	0.156
11	C	-0.612
12	H	0.165
13	H	0.187
14	H	0.164
15	H	0.187

	x	y	z	Total
	-0.193	-1.470	0.973	1.773
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	146.412
(<r²>)^1/2	12.100

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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