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	hartrees
Energy at 0K	-233.646541
Energy at 298.15K	-233.657696
Nuclear repulsion energy	193.341655

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3850	3690	17.90
2	A	3153	3022	35.17
3	A	3151	3020	12.00
4	A	3134	3004	49.10
5	A	3127	2997	32.03
6	A	3087	2959	24.62
7	A	3069	2941	24.07
8	A	3057	2930	26.77
9	A	3046	2919	23.14
10	A	3031	2905	19.11
11	A	1485	1423	7.35
12	A	1476	1415	16.90
13	A	1474	1412	1.53
14	A	1473	1412	0.87
15	A	1459	1398	0.29
16	A	1413	1354	37.34
17	A	1396	1338	8.36
18	A	1391	1333	14.50
19	A	1381	1324	0.89
20	A	1325	1270	1.30
21	A	1311	1257	2.68
22	A	1249	1197	6.65
23	A	1188	1138	23.64
24	A	1145	1097	17.19
25	A	1094	1049	65.30
26	A	1061	1017	2.21
27	A	1005	963	20.23
28	A	972	931	7.69
29	A	931	892	8.70
30	A	823	788	5.40
31	A	770	738	0.55
32	A	498	477	9.18
33	A	461	442	5.72
34	A	376	361	5.86
35	A	270	259	103.34
36	A	252	242	1.51
37	A	228	218	5.48
38	A	212	204	0.19
39	A	114	109	0.16

Atom	x (Å)	y (Å)	z (Å)
O1	-0.537	1.407	0.056
H2	-0.708	1.444	1.002
C3	-1.786	-0.677	-0.013
H4	-1.945	-0.737	1.074
H5	-1.781	-1.702	-0.406
C6	-0.478	0.034	-0.327
H7	-0.346	0.072	-1.419
C8	0.730	-0.668	0.288
H9	0.704	-1.727	-0.008
H10	0.618	-0.654	1.385
C11	2.062	-0.048	-0.110
H12	2.218	-0.117	-1.195
H13	2.098	1.013	0.164
H14	2.899	-0.559	0.382
H15	-2.631	-0.138	-0.456

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9625	2.4301	2.7595	3.3798	1.4262	1.9978	2.4412	3.3707	2.7103	2.9827	3.3878	2.6666	3.9717	2.6518
H2	0.9625		2.5866	2.5085	3.6098	1.9518	2.8062	2.6529	3.6153	2.5118	3.3374	3.9788	2.9608	4.1727	2.8853
C3	2.4301	2.5866		1.1001	1.0977	1.5209	2.1472	2.5330	2.7018	2.7801	3.8998	4.2120	4.2393	4.7026	1.0959
H4	2.7595	2.5085	1.1001		1.7743	2.1702	3.0701	2.7886	3.0276	2.5828	4.2347	4.7817	4.4987	4.8965	1.7803
H5	3.3798	3.6098	1.0977	1.7743		2.1714	2.4962	2.8021	2.5164	3.1710	4.1939	4.3731	4.7687	4.8810	1.7806
C6	1.4262	1.9518	1.5209	2.1702	2.1714		1.0999	1.5265	2.1450	2.1463	2.5511	2.8369	2.7999	3.5017	2.1629
H7	1.9978	2.8062	2.1472	3.0701	2.4962	1.0999		2.1483	2.5158	3.0519	2.7432	2.5808	3.0601	3.7641	2.4883
C8	2.4412	2.6529	2.5330	2.7886	2.8021	1.5265	2.1483		1.1000	1.1026	1.5223	2.1719	2.1708	2.1741	3.4820
H9	3.3707	3.6153	2.7018	3.0276	2.5164	2.1450	2.5158	1.1000		1.7595	2.1619	2.5087	3.0789	2.5166	3.7208
H10	2.7103	2.5118	2.7801	2.5828	3.1710	2.1463	3.0519	1.1026	1.7595		2.1649	3.0827	2.5418	2.4937	3.7691
C11	2.9827	3.3374	3.8998	4.2347	4.1939	2.5511	2.7432	1.5223	2.1619	2.1649		1.0984	1.0961	1.0970	4.7063
H12	3.3878	3.9788	4.2120	4.7817	4.3731	2.8369	2.5808	2.1719	2.5087	3.0827	1.0984		1.7716	1.7731	4.9050
H13	2.6666	2.9608	4.2393	4.4987	4.7687	2.7999	3.0601	2.1708	3.0789	2.5418	1.0961	1.7716		1.7774	4.9064
H14	3.9717	4.1727	4.7026	4.8965	4.8810	3.5017	3.7641	2.1741	2.5166	2.4937	1.0970	1.7731	1.7774		5.6086
H15	2.6518	2.8853	1.0959	1.7803	1.7806	2.1629	2.4883	3.4820	3.7208	3.7691	4.7063	4.9050	4.9064	5.6086

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	111.052	O1	C6	H7	103.783
O1	C6	C8	111.492	H2	O1	C6	108.014
C3	C6	H7	108.972	C3	C6	C8	112.448
H4	C3	H5	107.675	H4	C3	C6	110.762
H4	C3	H15	108.325	H5	C3	C6	111.011
H5	C3	H15	108.531	C6	C3	H15	110.436
C6	C8	H9	108.419	C6	C8	H10	108.369
C6	C8	C11	113.601	H7	C6	C8	108.680
C8	C11	H12	110.902	C8	C11	H13	110.955
C8	C11	H14	111.169	H9	C8	H10	106.038
H9	C8	C11	110.016	H10	C8	C11	110.100
H12	C11	H13	107.660	H12	C11	H14	107.733
H13	C11	H14	108.279

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-0.588
2	H	0.124
3	C	0.598
4	H	-0.129
5	H	-0.105
6	C	0.508
7	H	-0.484
8	C	0.656
9	H	-0.269
10	H	-0.311
11	C	0.422
12	H	-0.115
13	H	-0.090
14	H	-0.122
15	H	-0.096

	x	y	z	Total
	-0.164	-1.362	0.871	1.625
CHELPG
AIM
ESP

	x	y	z
x	9.517	0.157	-0.081
y	0.157	8.250	0.040
z	-0.081	0.040	7.835

<r²>	146.499
(<r²>)^1/2	12.104

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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