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	hartrees
Energy at 0K	-232.336599
Energy at 298.15K	-232.347972
Nuclear repulsion energy	192.912558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3530	3370	1.02
2	A	3173	3029	14.32
3	A	3164	3021	16.03
4	A	3149	3006	49.49
5	A	3141	2999	21.32
6	A	3115	2973	8.33
7	A	3103	2962	13.73
8	A	3078	2938	22.57
9	A	3063	2924	17.52
10	A	3050	2912	14.51
11	A	1581	1509	9.15
12	A	1563	1492	16.07
13	A	1559	1489	9.62
14	A	1559	1488	2.73
15	A	1541	1471	1.94
16	A	1455	1389	0.68
17	A	1455	1389	32.27
18	A	1418	1354	34.34
19	A	1407	1343	4.43
20	A	1386	1323	1.84
21	A	1366	1304	1.23
22	A	1298	1239	6.21
23	A	1214	1159	7.97
24	A	1148	1096	22.82
25	A	1105	1055	51.29
26	A	1055	1007	17.59
27	A	1028	982	8.87
28	A	1017	971	27.96
29	A	932	889	15.91
30	A	840	802	8.61
31	A	791	755	1.78
32	A	495	473	14.52
33	A	449	429	7.36
34	A	375	358	77.23
35	A	351	335	70.76
36	A	262	250	2.28
37	A	248	237	1.16
38	A	228	218	0.02
39	A	139	133	0.23

Atom	x (Å)	y (Å)	z (Å)
O1	-0.448	1.423	0.055
H2	-0.579	1.431	1.038
C3	-1.819	-0.620	0.012
H4	-1.925	-0.681	1.103
H5	-1.890	-1.634	-0.394
C6	-0.479	0.021	-0.351
H7	-0.369	0.058	-1.439
C8	0.707	-0.745	0.249
H9	0.698	-1.776	-0.124
H10	0.572	-0.792	1.339
C11	2.033	-0.051	-0.086
H12	2.250	-0.134	-1.156
H13	1.938	1.010	0.159
H14	2.869	-0.484	0.472
H15	-2.639	-0.017	-0.386

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9920	2.4612	2.7765	3.4101	1.4606	2.0253	2.4643	3.4029	2.7560	2.8893	3.3422	2.4233	3.8484	2.6587
H2	0.9920		2.6077	2.5061	3.6288	1.9826	2.8403	2.6483	3.6425	2.5213	3.2066	3.9074	2.6989	3.9842	2.8930
C3	2.4612	2.6077		1.0974	1.0945	1.5288	2.1608	2.5403	2.7730	2.7396	3.8953	4.2612	4.0979	4.7121	1.0932
H4	2.7765	2.5061	1.0974		1.7745	2.1673	3.0708	2.7682	3.0959	2.5104	4.1808	4.7785	4.3215	4.8392	1.7795
H5	3.4101	3.6288	1.0945	1.7745		2.1750	2.5042	2.8197	2.6062	3.1263	4.2421	4.4691	4.6852	4.9718	1.7824
C6	1.4606	1.9826	1.5288	2.1673	2.1750		1.0942	1.5343	2.1600	2.1499	2.5275	2.8497	2.6610	3.4844	2.1603
H7	2.0253	2.8403	2.1608	3.0708	2.5042	1.0942		2.1569	2.4965	3.0540	2.7593	2.6411	2.9630	3.7984	2.5038
C8	2.4643	2.6483	2.5403	2.7682	2.8197	1.5343	2.1569		1.0963	1.0999	1.5337	2.1742	2.1455	2.1885	3.4829
H9	3.4029	3.6425	2.7730	3.0959	2.6062	2.1600	2.4965	1.0963		1.7678	2.1819	2.4839	3.0626	2.5953	3.7816
H10	2.7560	2.5213	2.7396	2.5104	3.1263	2.1499	3.0540	1.0999	1.7678		2.1717	3.0785	2.5512	2.4746	3.7262
C11	2.8893	3.2066	3.8953	4.1808	4.2421	2.5275	2.7593	1.5337	2.1819	2.1717		1.0955	1.0929	1.0939	4.6820
H12	3.3422	3.9074	4.2612	4.7785	4.4691	2.8497	2.6411	2.1742	2.4839	3.0785	1.0955		1.7707	1.7766	4.9508
H13	2.4233	2.6989	4.0979	4.3215	4.6852	2.6610	2.9630	2.1455	3.0626	2.5512	1.0929	1.7707		1.7882	4.7220
H14	3.8484	3.9842	4.7121	4.8392	4.9718	3.4844	3.7984	2.1885	2.5953	2.4746	1.0939	1.7766	1.7882		5.5936
H15	2.6587	2.8930	1.0932	1.7795	1.7824	2.1603	2.5038	3.4829	3.7816	3.7262	4.6820	4.9508	4.7220	5.5936

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.812	O1	C6	H7	103.965
O1	C6	C8	110.721	H2	O1	C6	106.301
C3	C6	H7	109.822	C3	C6	C8	112.061
H4	C3	H5	108.111	H4	C3	C6	110.139
H4	C3	H15	108.649	H5	C3	C6	110.927
H5	C3	H15	109.120	C6	C3	H15	109.841
C6	C8	H9	109.262	C6	C8	H10	108.275
C6	C8	C11	110.945	H7	C6	C8	109.141
C8	C11	H12	110.470	C8	C11	H13	108.374
C8	C11	H14	111.704	H9	C8	H10	107.209
H9	C8	C11	111.028	H10	C8	C11	110.009
H12	C11	H13	108.027	H12	C11	H14	108.477
H13	C11	H14	109.721

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

using model chemistry: mPW1PW91/3-21G

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	-0.557
2	H	0.342
3	C	-0.637
4	H	0.201
5	H	0.213
6	C	-0.015
7	H	0.238
8	C	-0.454
9	H	0.214
10	H	0.201
11	C	-0.623
12	H	0.210
13	H	0.229
14	H	0.206
15	H	0.232

	x	y	z	Total
	-0.362	-1.349	1.053	1.750
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>	145.178
(<r²>)^1/2	12.049

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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