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	hartrees
Energy at 0K	-233.573124
Energy at 298.15K	-233.584258
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3849	3687	17.75
2	A	3159	3026	40.82
3	A	3158	3025	4.16
4	A	3141	3009	46.84
5	A	3132	3000	33.33
6	A	3094	2964	24.09
7	A	3075	2946	24.04
8	A	3064	2935	27.00
9	A	3050	2922	22.75
10	A	3037	2909	19.54
11	A	1481	1419	7.05
12	A	1472	1410	15.19
13	A	1469	1407	1.14
14	A	1468	1407	2.59
15	A	1454	1393	0.28
16	A	1409	1350	35.09
17	A	1394	1335	11.07
18	A	1386	1328	13.83
19	A	1374	1317	0.79
20	A	1320	1265	1.24
21	A	1305	1250	3.23
22	A	1245	1192	6.39
23	A	1186	1136	24.83
24	A	1144	1096	16.51
25	A	1092	1046	63.31
26	A	1062	1017	4.38
27	A	1002	960	20.07
28	A	968	927	7.20
29	A	928	889	8.20
30	A	820	786	5.09
31	A	769	737	0.61
32	A	493	472	10.61
33	A	454	435	5.51
34	A	371	355	6.89
35	A	271	259	102.54
36	A	248	237	0.89
37	A	226	216	4.23
38	A	216	207	0.79
39	A	115	111	0.16

Atom	x (Å)	y (Å)	z (Å)
O1	-0.524	1.403	0.056
H2	-0.697	1.439	1.002
C3	-1.785	-0.668	-0.011
H4	-1.940	-0.722	1.075
H5	-1.786	-1.693	-0.399
C6	-0.477	0.033	-0.329
H7	-0.346	0.071	-1.419
C8	0.725	-0.673	0.284
H9	0.699	-1.730	-0.015
H10	0.609	-0.662	1.379
C11	2.053	-0.049	-0.108
H12	2.214	-0.120	-1.190
H13	2.077	1.012	0.163
H14	2.891	-0.551	0.389
H15	-2.626	-0.126	-0.453

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9619	2.4251	2.7487	3.3738	1.4245	1.9955	2.4338	3.3638	2.7015	2.9629	3.3721	2.6331	3.9485	2.6486
H2	0.9619		2.5787	2.4939	3.5999	1.9494	2.8029	2.6459	3.6093	2.5029	3.3181	3.9637	2.9297	4.1483	2.8790
C3	2.4251	2.5787		1.0985	1.0959	1.5174	2.1447	2.5272	2.7018	2.7679	3.8890	4.2051	4.2150	4.6939	1.0942
H4	2.7487	2.4939	1.0985		1.7720	2.1636	3.0644	2.7802	3.0282	2.5673	4.2185	4.7695	4.4689	4.8818	1.7780
H5	3.3738	3.5999	1.0959	1.7720		2.1670	2.4954	2.7952	2.5156	3.1558	4.1870	4.3708	4.7494	4.8783	1.7788
C6	1.4245	1.9494	1.5174	2.1636	2.1670		1.0981	1.5229	2.1419	2.1399	2.5413	2.8295	2.7794	3.4924	2.1589
H7	1.9955	2.8029	2.1447	3.0644	2.4954	1.0981		2.1449	2.5111	3.0456	2.7367	2.5771	3.0427	3.7587	2.4849
C8	2.4338	2.6459	2.5272	2.7802	2.7952	1.5229	2.1449		1.0982	1.1008	1.5191	2.1672	2.1636	2.1715	3.4750
H9	3.3638	3.6093	2.7018	3.0282	2.5156	2.1419	2.5111	1.0982		1.7577	2.1602	2.5033	3.0730	2.5205	3.7183
H10	2.7015	2.5029	2.7679	2.5673	3.1558	2.1399	3.0456	1.1008	1.7577		2.1614	3.0773	2.5368	2.4896	3.7563
C11	2.9629	3.3181	3.8890	4.2185	4.1870	2.5413	2.7367	1.5191	2.1602	2.1614		1.0967	1.0945	1.0953	4.6932
H12	3.3721	3.9637	4.2051	4.7695	4.3708	2.8295	2.5771	2.1672	2.5033	3.0773	1.0967		1.7691	1.7710	4.8965
H13	2.6331	2.9297	4.2150	4.4689	4.7494	2.7794	3.0427	2.1636	3.0730	2.5368	1.0945	1.7691		1.7759	4.8783
H14	3.9485	4.1483	4.6939	4.8818	4.8783	3.4924	3.7587	2.1715	2.5205	2.4896	1.0953	1.7710	1.7759		5.5971
H15	2.6486	2.8790	1.0942	1.7780	1.7788	2.1589	2.4849	3.4750	3.7183	3.7563	4.6932	4.8965	4.8783	5.5971

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	111.007	O1	C6	H7	103.816
O1	C6	C8	111.285	H2	O1	C6	107.978
C3	C6	H7	109.121	C3	C6	C8	112.454
H4	C3	H5	107.706	H4	C3	C6	110.588
H4	C3	H15	108.368	H5	C3	C6	111.005
H5	C3	H15	108.616	C6	C3	H15	110.464
C6	C8	H9	108.523	C6	C8	H10	108.220
C6	C8	C11	113.319	H7	C6	C8	108.758
C8	C11	H12	110.857	C8	C11	H13	110.704
C8	C11	H14	111.287	H9	C8	H10	106.129
H9	C8	C11	110.219	H10	C8	C11	110.154
H12	C11	H13	107.678	H12	C11	H14	107.789
H13	C11	H14	108.389

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

using model chemistry: B1B95/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	-0.548
2	H	0.104
3	C	0.851
4	H	-0.199
5	H	-0.169
6	C	0.503
7	H	-0.586
8	C	0.830
9	H	-0.350
10	H	-0.401
11	C	0.654
12	H	-0.182
13	H	-0.166
14	H	-0.182
15	H	-0.158

	x	y	z	Total
	-0.182	-1.360	0.861	1.620
CHELPG
AIM
ESP

	x	y	z
x	9.537	0.155	-0.084
y	0.155	8.261	0.042
z	-0.084	0.042	7.862

<r²>	145.718
(<r²>)^1/2	12.071

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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