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	hartrees
Energy at 0K	-233.477340
Energy at 298.15K	-233.488517
Nuclear repulsion energy	192.803044

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3649	3480	3.87
2	A	3167	3021	30.44
3	A	3165	3018	15.44
4	A	3147	3001	55.74
5	A	3139	2994	32.27
6	A	3105	2962	16.71
7	A	3085	2942	18.02
8	A	3065	2923	27.72
9	A	3053	2912	22.99
10	A	3031	2890	26.16
11	A	1551	1479	9.74
12	A	1537	1465	10.48
13	A	1535	1464	10.29
14	A	1534	1463	3.76
15	A	1522	1452	0.98
16	A	1449	1382	10.89
17	A	1446	1379	9.96
18	A	1416	1351	24.79
19	A	1409	1343	8.36
20	A	1359	1296	1.41
21	A	1352	1290	5.44
22	A	1279	1220	6.03
23	A	1211	1155	9.74
24	A	1160	1106	18.69
25	A	1092	1041	63.26
26	A	1072	1022	2.68
27	A	1030	982	23.57
28	A	1005	959	20.30
29	A	927	884	23.02
30	A	835	796	11.57
31	A	787	750	1.81
32	A	493	470	15.13
33	A	451	430	8.93
34	A	368	351	18.32
35	A	299	285	145.18
36	A	250	239	0.52
37	A	233	222	4.72
38	A	207	197	0.14
39	A	118	112	0.18

Atom	x (Å)	y (Å)	z (Å)
O1	-0.503	1.419	0.054
H2	-0.639	1.477	1.020
C3	-1.803	-0.655	-0.001
H4	-1.938	-0.709	1.086
H5	-1.840	-1.676	-0.392
C6	-0.480	0.016	-0.341
H7	-0.356	0.066	-1.427
C8	0.724	-0.700	0.273
H9	0.708	-1.750	-0.044
H10	0.599	-0.708	1.366
C11	2.053	-0.049	-0.100
H12	2.236	-0.124	-1.177
H13	2.037	1.012	0.159
H14	2.891	-0.525	0.417
H15	-2.635	-0.088	-0.424

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9770	2.4476	2.7667	3.4004	1.4573	2.0117	2.4579	3.3939	2.7311	2.9518	3.3758	2.5749	3.9280	2.6541
H2	0.9770		2.6337	2.5436	3.6566	2.0026	2.8388	2.6743	3.6549	2.5348	3.2910	3.9562	2.8495	4.1026	2.9180
C3	2.4476	2.6337		1.0968	1.0940	1.5222	2.1552	2.5414	2.7397	2.7634	3.9041	4.2395	4.1888	4.7136	1.0921
H4	2.7667	2.5436	1.0968		1.7685	2.1664	3.0692	2.7835	3.0603	2.5524	4.2158	4.7841	4.4300	4.8786	1.7752
H5	3.4004	3.6566	1.0940	1.7685		2.1720	2.5112	2.8226	2.5731	3.1580	4.2293	4.4316	4.7498	4.9355	1.7757
C6	1.4573	2.0026	1.5222	2.1664	2.1720		1.0937	1.5289	2.1493	2.1453	2.5449	2.8443	2.7523	3.4968	2.1595
H7	2.0117	2.8388	2.1552	3.0692	2.5112	1.0937		2.1544	2.5184	3.0514	2.7532	2.6111	3.0236	3.7808	2.4944
C8	2.4579	2.6743	2.5414	2.7835	2.8226	1.5289	2.1544		1.0971	1.1003	1.5260	2.1724	2.1604	2.1788	3.4841
H9	3.3939	3.6549	2.7397	3.0603	2.5731	2.1493	2.5184	1.0971		1.7565	2.1687	2.5022	3.0716	2.5448	3.7527
H10	2.7311	2.5348	2.7634	2.5524	3.1580	2.1453	3.0514	1.1003	1.7565		2.1672	3.0799	2.5460	2.4872	3.7475
C11	2.9518	3.2910	3.9041	4.2158	4.2293	2.5449	2.7532	1.5260	2.1687	2.1672		1.0949	1.0925	1.0934	4.6993
H12	3.3758	3.9562	4.2395	4.7841	4.4316	2.8443	2.6111	2.1724	2.5022	3.0799	1.0949		1.7648	1.7696	4.9287
H13	2.5749	2.8495	4.1888	4.4300	4.7498	2.7523	3.0236	2.1604	3.0716	2.5460	1.0925	1.7648		1.7769	4.8351
H14	3.9280	4.1026	4.7136	4.8786	4.9355	3.4968	3.7808	2.1788	2.5448	2.4872	1.0934	1.7696	1.7769		5.6063
H15	2.6541	2.9180	1.0921	1.7752	1.7757	2.1595	2.4944	3.4841	3.7527	3.7475	4.6993	4.9287	4.8351	5.6063

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.453	O1	C6	H7	103.183
O1	C6	C8	110.763	H2	O1	C6	109.108
C3	C6	H7	109.869	C3	C6	C8	112.801
H4	C3	H5	107.659	H4	C3	C6	110.575
H4	C3	H15	108.392	H5	C3	C6	111.185
H5	C3	H15	108.630	C6	C3	H15	110.306
C6	C8	H9	108.749	C6	C8	H10	108.259
C6	C8	C11	112.822	H7	C6	C8	109.336
C8	C11	H12	110.891	C8	C11	H13	110.078
C8	C11	H14	111.498	H9	C8	H10	106.136
H9	C8	C11	110.468	H10	C8	C11	110.160
H12	C11	H13	107.565	H12	C11	H14	107.930
H13	C11	H14	108.756

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

using model chemistry: B1B95/6-31G

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	-0.606
2	H	0.355
3	C	-0.459
4	H	0.141
5	H	0.155
6	C	0.057
7	H	0.172
8	C	-0.295
9	H	0.150
10	H	0.135
11	C	-0.450
12	H	0.151
13	H	0.172
14	H	0.147
15	H	0.174

	x	y	z	Total
	-0.236	-1.584	1.133	1.961
CHELPG
AIM
ESP

	x	y	z
x	7.300	0.053	-0.072
y	0.053	6.674	0.197
z	-0.072	0.197	6.600

<r²>	146.277
(<r²>)^1/2	12.094

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

using model chemistry: B1B95/6-31G

States and conformations

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