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	hartrees
Energy at 0K	-232.313434
Energy at 298.15K	-232.324753
Nuclear repulsion energy	192.472693

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3495	3353	1.14
2	A	3155	3027	15.33
3	A	3145	3017	17.47
4	A	3130	3003	52.46
5	A	3122	2995	21.97
6	A	3095	2970	9.04
7	A	3083	2958	14.58
8	A	3060	2936	23.29
9	A	3046	2922	18.22
10	A	3032	2909	15.31
11	A	1573	1509	8.79
12	A	1555	1492	15.69
13	A	1552	1489	10.52
14	A	1551	1488	1.39
15	A	1534	1472	1.85
16	A	1447	1388	0.68
17	A	1446	1387	30.66
18	A	1411	1354	34.34
19	A	1398	1341	3.65
20	A	1378	1322	1.74
21	A	1359	1304	1.44
22	A	1291	1239	6.23
23	A	1204	1155	7.29
24	A	1138	1092	22.68
25	A	1098	1054	49.78
26	A	1045	1002	16.84
27	A	1021	979	7.47
28	A	1010	969	29.41
29	A	922	884	16.64
30	A	834	800	8.36
31	A	783	752	2.01
32	A	491	471	14.86
33	A	446	428	7.40
34	A	374	359	83.47
35	A	350	335	61.36
36	A	260	249	2.11
37	A	246	236	1.24
38	A	226	217	0.03
39	A	138	132	0.23

Atom	x (Å)	y (Å)	z (Å)
O1	-0.452	1.428	0.055
H2	-0.581	1.434	1.041
C3	-1.822	-0.624	0.012
H4	-1.930	-0.687	1.104
H5	-1.891	-1.639	-0.395
C6	-0.481	0.021	-0.351
H7	-0.371	0.059	-1.440
C8	0.710	-0.745	0.249
H9	0.701	-1.777	-0.125
H10	0.575	-0.794	1.341
C11	2.039	-0.051	-0.086
H12	2.257	-0.133	-1.158
H13	1.945	1.012	0.160
H14	2.875	-0.486	0.473
H15	-2.644	-0.021	-0.386

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9945	2.4679	2.7852	3.4180	1.4646	2.0286	2.4719	3.4111	2.7651	2.9002	3.3536	2.4350	3.8609	2.6650
H2	0.9945		2.6141	2.5140	3.6364	1.9854	2.8441	2.6533	3.6486	2.5274	3.2148	3.9168	2.7079	3.9935	2.9006
C3	2.4679	2.6141		1.0990	1.0962	1.5320	2.1638	2.5459	2.7774	2.7460	3.9047	4.2718	4.1094	4.7213	1.0948
H4	2.7852	2.5140	1.0990		1.7770	2.1718	3.0756	2.7755	3.1019	2.5184	4.1918	4.7907	4.3347	4.8499	1.7820
H5	3.4180	3.6364	1.0962	1.7770		2.1790	2.5074	2.8250	2.6098	3.1325	4.2505	4.4784	4.6959	4.9797	1.7847
C6	1.4646	1.9854	1.5320	2.1718	2.1790		1.0958	1.5375	2.1636	2.1541	2.5347	2.8584	2.6694	3.4921	2.1643
H7	2.0286	2.8441	2.1638	3.0756	2.5074	1.0958		2.1605	2.5001	3.0589	2.7669	2.6502	2.9718	3.8070	2.5069
C8	2.4719	2.6533	2.5459	2.7755	2.8250	1.5375	2.1605		1.0979	1.1015	1.5363	2.1783	2.1492	2.1916	3.4899
H9	3.4111	3.6486	2.7774	3.1019	2.6098	2.1636	2.5001	1.0979		1.7699	2.1848	2.4878	3.0671	2.5981	3.7872
H10	2.7651	2.5274	2.7460	2.5184	3.1325	2.1541	3.0589	1.1015	1.7699		2.1748	3.0833	2.5555	2.4770	3.7345
C11	2.9002	3.2148	3.9047	4.1918	4.2505	2.5347	2.7669	1.5363	2.1848	2.1748		1.0970	1.0944	1.0955	4.6931
H12	3.3536	3.9168	4.2718	4.7907	4.4784	2.8584	2.6502	2.1783	2.4878	3.0833	1.0970		1.7733	1.7790	4.9629
H13	2.4350	2.7079	4.1094	4.3347	4.6959	2.6694	2.9718	2.1492	3.0671	2.5555	1.0944	1.7733		1.7906	4.7357
H14	3.8609	3.9935	4.7213	4.8499	4.9797	3.4921	3.8070	2.1916	2.5981	2.4770	1.0955	1.7790	1.7906		5.6049
H15	2.6650	2.9006	1.0948	1.7820	1.7847	2.1643	2.5069	3.4899	3.7872	3.7345	4.6931	4.9629	4.7357	5.6049

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.870	O1	C6	H7	103.876
O1	C6	C8	110.830	H2	O1	C6	106.099
C3	C6	H7	109.744	C3	C6	C8	112.081
H4	C3	H5	108.095	H4	C3	C6	110.190
H4	C3	H15	108.639	H5	C3	C6	110.926
H5	C3	H15	109.090	C6	C3	H15	109.846
C6	C8	H9	109.225	C6	C8	H10	108.285
C6	C8	C11	111.095	H7	C6	C8	109.110
C8	C11	H12	110.511	C8	C11	H13	108.394
C8	C11	H14	111.667	H9	C8	H10	107.168
H9	C8	C11	110.974	H10	C8	C11	109.975
H12	C11	H13	108.033	H12	C11	H14	108.461
H13	C11	H14	109.707

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

using model chemistry: B3PW91/3-21G*

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	-0.549
2	H	0.339
3	C	-0.628
4	H	0.197
5	H	0.210
6	C	-0.014
7	H	0.233
8	C	-0.445
9	H	0.210
10	H	0.197
11	C	-0.614
12	H	0.207
13	H	0.226
14	H	0.203
15	H	0.228

	x	y	z	Total
	-0.354	-1.331	1.052	1.733
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>	145.810
(<r²>)^1/2	12.075

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

using model chemistry: B3PW91/3-21G*

States and conformations

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