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	hartrees
Energy at 0K	-233.551203
Energy at 298.15K	-233.562240
HF Energy	-233.551203
Nuclear repulsion energy	191.984331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3723	3659	8.73
2	A	3079	3026	45.95
3	A	3077	3024	16.67
4	A	3057	3005	60.17
5	A	3050	2997	43.86
6	A	3008	2957	35.04
7	A	2996	2944	23.60
8	A	2987	2936	36.63
9	A	2975	2924	31.44
10	A	2953	2902	27.32
11	A	1485	1459	7.04
12	A	1475	1449	16.89
13	A	1472	1447	0.11
14	A	1470	1445	3.07
15	A	1455	1430	0.47
16	A	1390	1366	19.85
17	A	1383	1359	19.03
18	A	1377	1353	11.24
19	A	1361	1338	3.15
20	A	1306	1283	1.01
21	A	1295	1273	5.96
22	A	1231	1209	5.31
23	A	1150	1131	12.76
24	A	1107	1088	16.93
25	A	1064	1045	60.50
26	A	1016	999	6.18
27	A	980	964	17.92
28	A	959	943	17.80
29	A	896	880	22.23
30	A	801	787	6.61
31	A	754	741	1.02
32	A	489	480	9.86
33	A	457	449	7.23
34	A	372	365	6.26
35	A	274	269	114.05
36	A	252	247	0.55
37	A	227	224	8.50
38	A	209	206	0.37
39	A	109	107	0.17

Atom	x (Å)	y (Å)	z (Å)
O1	-0.542	1.423	0.056
H2	-0.689	1.450	1.016
C3	-1.799	-0.683	-0.011
H4	-1.952	-0.745	1.079
H5	-1.794	-1.710	-0.405
C6	-0.483	0.033	-0.332
H7	-0.351	0.078	-1.425
C8	0.734	-0.675	0.286
H9	0.709	-1.735	-0.016
H10	0.620	-0.668	1.385
C11	2.078	-0.049	-0.109
H12	2.231	-0.107	-1.196
H13	2.114	1.010	0.176
H14	2.915	-0.568	0.377
H15	-2.648	-0.143	-0.449

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9709	2.4538	2.7809	3.4049	1.4439	2.0097	2.4663	3.3971	2.7362	3.0092	3.4053	2.6902	4.0023	2.6727
H2	0.9709		2.6151	2.5337	3.6368	1.9664	2.8201	2.6598	3.6282	2.5173	3.3414	3.9801	2.9587	4.1798	2.9193
C3	2.4538	2.6151		1.1016	1.0995	1.5326	2.1620	2.5506	2.7197	2.7928	3.9295	4.2399	4.2678	4.7318	1.0974
H4	2.7809	2.5337	1.1016		1.7769	2.1804	3.0830	2.8015	3.0430	2.5913	4.2582	4.8039	4.5197	4.9209	1.7831
H5	3.4049	3.6368	1.0995	1.7769		2.1823	2.5130	2.8180	2.5336	3.1809	4.2234	4.4038	4.7967	4.9089	1.7844
C6	1.4439	1.9664	1.5326	2.1804	2.1823		1.1011	1.5383	2.1559	2.1581	2.5718	2.8514	2.8207	3.5235	2.1752
H7	2.0097	2.8201	2.1620	3.0830	2.5130	1.1011		2.1613	2.5284	3.0647	2.7654	2.5985	3.0834	3.7861	2.5052
C8	2.4663	2.6598	2.5506	2.8015	2.8180	1.5383	2.1613		1.1021	1.1047	1.5339	2.1818	2.1809	2.1858	3.5017
H9	3.3971	3.6282	2.7197	3.0430	2.5336	2.1559	2.5284	1.1021		1.7631	2.1733	2.5215	3.0895	2.5267	3.7404
H10	2.7362	2.5173	2.7928	2.5913	3.1809	2.1581	3.0647	1.1047	1.7631		2.1768	3.0939	2.5515	2.5088	3.7838
C11	3.0092	3.3414	3.9295	4.2582	4.2234	2.5718	2.7654	1.5339	2.1733	2.1768		1.1000	1.0974	1.0987	4.7388
H12	3.4053	3.9801	4.2399	4.8039	4.4038	2.8514	2.5985	2.1818	2.5215	3.0939	1.1000		1.7733	1.7771	4.9357
H13	2.6902	2.9587	4.2678	4.5197	4.7967	2.8207	3.0834	2.1809	3.0895	2.5515	1.0974	1.7733		1.7815	4.9392
H14	4.0023	4.1798	4.7318	4.9209	4.9089	3.5235	3.7861	2.1858	2.5267	2.5088	1.0987	1.7771	1.7815		5.6404
H15	2.6727	2.9193	1.0974	1.7831	1.7844	2.1752	2.5052	3.5017	3.7404	3.7838	4.7388	4.9357	4.9392	5.6404

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.958	O1	C6	H7	103.576
O1	C6	C8	111.882	H2	O1	C6	107.743
C3	C6	H7	108.942	C3	C6	C8	112.493
H4	C3	H5	107.613	H4	C3	C6	110.569
H4	C3	H15	108.249	H5	C3	C6	111.139
H5	C3	H15	108.598	C6	C3	H15	110.568
C6	C8	H9	108.356	C6	C8	H10	108.351
C6	C8	C11	113.903	H7	C6	C8	108.543
C8	C11	H12	110.794	C8	C11	H13	110.801
C8	C11	H14	111.367	H9	C8	H10	105.912
H9	C8	C11	109.834	H10	C8	C11	110.155
H12	C11	H13	107.553	H12	C11	H14	107.754
H13	C11	H14	108.428

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

using model chemistry: B97D3/6-31+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	-0.474
2	H	0.327
3	C	-0.534
4	H	0.145
5	H	0.153
6	C	0.049
7	H	0.138
8	C	-0.152
9	H	0.144
10	H	0.139
11	C	-0.580
12	H	0.152
13	H	0.173
14	H	0.149
15	H	0.172

	x	y	z	Total
	-0.117	-1.470	0.938	1.748
CHELPG
AIM
ESP

	x	y	z
x	9.226	0.142	-0.070
y	0.142	8.042	0.011
z	-0.070	0.011	7.611

<r²>	148.551
(<r²>)^1/2	12.188

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

using model chemistry: B97D3/6-31+G**

States and conformations

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