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	hartrees
Energy at 0K	-233.590075
Energy at 298.15K	-233.601273
Nuclear repulsion energy	194.124161

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3792	3635	6.29
2	A	3140	3010	43.57
3	A	3138	3008	15.20
4	A	3120	2991	59.26
5	A	3111	2982	43.27
6	A	3074	2947	28.60
7	A	3063	2936	21.91
8	A	3052	2926	30.87
9	A	3037	2911	23.80
10	A	3015	2890	25.76
11	A	1522	1459	8.51
12	A	1510	1448	15.05
13	A	1507	1444	1.29
14	A	1504	1442	8.61
15	A	1487	1425	0.86
16	A	1434	1374	40.95
17	A	1417	1358	13.24
18	A	1409	1350	12.77
19	A	1395	1337	3.42
20	A	1347	1292	4.55
21	A	1323	1268	3.31
22	A	1265	1213	8.14
23	A	1191	1142	21.93
24	A	1145	1098	21.01
25	A	1101	1055	76.18
26	A	1062	1018	1.11
27	A	1007	966	18.86
28	A	980	939	10.04
29	A	931	893	9.25
30	A	822	788	5.29
31	A	776	744	0.59
32	A	495	474	19.09
33	A	455	436	8.00
34	A	373	358	19.55
35	A	298	285	113.12
36	A	252	242	0.61
37	A	236	226	1.29
38	A	225	216	1.42
39	A	119	114	0.10

Atom	x (Å)	y (Å)	z (Å)
O1	-0.508	1.399	0.058
H2	-0.648	1.426	1.010
C3	-1.792	-0.653	-0.007
H4	-1.940	-0.707	1.077
H5	-1.822	-1.673	-0.394
C6	-0.478	0.033	-0.334
H7	-0.354	0.073	-1.420
C8	0.721	-0.687	0.273
H9	0.701	-1.738	-0.036
H10	0.601	-0.693	1.364
C11	2.048	-0.050	-0.102
H12	2.227	-0.119	-1.178
H13	2.053	1.008	0.161
H14	2.884	-0.534	0.404
H15	-2.627	-0.096	-0.434

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9626	2.4211	2.7429	3.3718	1.4215	1.9918	2.4308	3.3630	2.7040	2.9423	3.3638	2.5925	3.9198	2.6392
H2	0.9626		2.5812	2.4945	3.5991	1.9430	2.7969	2.6233	3.5945	2.4845	3.2683	3.9296	2.8615	4.0847	2.8837
C3	2.4211	2.5812		1.0950	1.0921	1.5177	2.1432	2.5284	2.7191	2.7584	3.8878	4.2200	4.1912	4.6959	1.0903
H4	2.7429	2.4945	1.0950		1.7640	2.1623	3.0596	2.7798	3.0459	2.5577	4.2102	4.7745	4.4409	4.8743	1.7680
H5	3.3718	3.5991	1.0921	1.7640		2.1727	2.5016	2.8073	2.5491	3.1505	4.2062	4.4069	4.7442	4.9074	1.7712
C6	1.4215	1.9430	1.5177	2.1623	2.1727		1.0942	1.5243	2.1481	2.1390	2.5376	2.8378	2.7567	3.4888	2.1548
H7	1.9918	2.7969	2.1432	3.0596	2.5016	1.0942		2.1444	2.5116	3.0418	2.7419	2.5992	3.0273	3.7659	2.4837
C8	2.4308	2.6233	2.5284	2.7798	2.8073	1.5243	2.1444		1.0949	1.0983	1.5191	2.1671	2.1586	2.1731	3.4718
H9	3.3630	3.5945	2.7191	3.0459	2.5491	2.1481	2.5116	1.0949		1.7501	2.1600	2.5002	3.0663	2.5315	3.7320
H10	2.7040	2.4845	2.7584	2.5577	3.1505	2.1390	3.0418	1.0983	1.7501		2.1580	3.0718	2.5388	2.4819	3.7427
C11	2.9423	3.2683	3.8878	4.2102	4.2062	2.5376	2.7419	1.5191	2.1600	2.1580		1.0927	1.0901	1.0913	4.6863
H12	3.3638	3.9296	4.2200	4.7745	4.4069	2.8378	2.5992	2.1671	2.5002	3.0718	1.0927		1.7593	1.7628	4.9105
H13	2.5925	2.8615	4.1912	4.4409	4.7442	2.7567	3.0273	2.1586	3.0663	2.5388	1.0901	1.7593		1.7686	4.8444
H14	3.9198	4.0847	4.6959	4.8743	4.9074	3.4888	3.7659	2.1731	2.5315	2.4819	1.0913	1.7628	1.7686		5.5915
H15	2.6392	2.8837	1.0903	1.7680	1.7712	2.1548	2.4837	3.4718	3.7320	3.7427	4.6863	4.9105	4.8444	5.5915

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.874	O1	C6	H7	103.938
O1	C6	C8	111.161	H2	O1	C6	107.604
C3	C6	H7	109.209	C3	C6	C8	112.432
H4	C3	H5	107.520	H4	C3	C6	110.666
H4	C3	H15	108.003	H5	C3	C6	111.673
H5	C3	H15	108.502	C6	C3	H15	110.350
C6	C8	H9	109.098	C6	C8	H10	108.199
C6	C8	C11	112.982	H7	C6	C8	108.849
C8	C11	H12	111.085	C8	C11	H13	110.567
C8	C11	H14	111.657	H9	C8	H10	105.873
H9	C8	C11	110.390	H10	C8	C11	110.029
H12	C11	H13	107.404	H12	C11	H14	107.632
H13	C11	H14	108.333

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

using model chemistry: B1B95/6-311G*

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	-0.540
2	H	0.376
3	C	-0.638
4	H	0.198
5	H	0.217
6	C	-0.052
7	H	0.215
8	C	-0.437
9	H	0.214
10	H	0.194
11	C	-0.638
12	H	0.215
13	H	0.229
14	H	0.216
15	H	0.233

	x	y	z	Total
	-0.207	-1.278	1.002	1.637
CHELPG
AIM
ESP

	x	y	z
x	8.265	0.143	-0.080
y	0.143	7.149	0.085
z	-0.080	0.085	7.080

<r²>	145.066
(<r²>)^1/2	12.044

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

using model chemistry: B1B95/6-311G*

States and conformations

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