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	hartrees
Energy at 0K	-232.170378
Energy at 298.15K	-232.181932
Nuclear repulsion energy	194.202298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4162	3757	28.94
2	A	3273	2954	49.16
3	A	3266	2948	33.92
4	A	3246	2929	124.25
5	A	3241	2926	16.39
6	A	3214	2901	20.40
7	A	3200	2888	21.09
8	A	3184	2874	30.13
9	A	3173	2864	37.52
10	A	3154	2847	24.91
11	A	1636	1477	5.24
12	A	1626	1468	5.46
13	A	1624	1466	2.70
14	A	1622	1464	4.44
15	A	1612	1455	0.19
16	A	1561	1409	32.50
17	A	1549	1398	13.44
18	A	1544	1394	20.48
19	A	1528	1379	5.96
20	A	1452	1311	2.99
21	A	1445	1304	8.82
22	A	1367	1234	8.09
23	A	1294	1168	29.77
24	A	1230	1110	33.90
25	A	1191	1075	81.88
26	A	1124	1015	5.13
27	A	1080	975	7.76
28	A	1062	959	8.24
29	A	1003	906	9.40
30	A	879	794	5.78
31	A	835	754	0.70
32	A	533	481	12.23
33	A	499	450	9.11
34	A	403	364	10.66
35	A	322	290	135.81
36	A	274	247	1.46
37	A	255	230	1.01
38	A	238	215	0.09
39	A	123	111	0.15

Atom	x (Å)	y (Å)	z (Å)
O1	-0.524	1.391	0.058
H2	-0.660	1.445	0.991
C3	-1.796	-0.660	-0.007
H4	-1.954	-0.709	1.069
H5	-1.808	-1.676	-0.389
C6	-0.480	0.038	-0.331
H7	-0.358	0.068	-1.410
C8	0.725	-0.678	0.277
H9	0.708	-1.720	-0.036
H10	0.618	-0.685	1.362
C11	2.062	-0.046	-0.105
H12	2.216	-0.083	-1.180
H13	2.101	0.993	0.198
H14	2.888	-0.571	0.366
H15	-2.626	-0.117	-0.445

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9442	2.4144	2.7343	3.3546	1.4088	1.9834	2.4272	3.3473	2.7043	2.9633	3.3489	2.6589	3.9478	2.6356
H2	0.9442		2.5916	2.5137	3.6001	1.9393	2.7843	2.6341	3.5977	2.5114	3.2919	3.9143	2.9084	4.1285	2.8924
C3	2.4144	2.5916		1.0884	1.0856	1.5245	2.1369	2.5375	2.7192	2.7750	3.9080	4.2198	4.2384	4.6998	1.0843
H4	2.7343	2.5137	1.0884		1.7559	2.1659	3.0487	2.7939	3.0540	2.5881	4.2361	4.7788	4.4831	4.8946	1.7592
H5	3.3546	3.6001	1.0856	1.7559		2.1685	2.4865	2.8027	2.5404	3.1515	4.2084	4.3990	4.7694	4.8827	1.7614
C6	1.4088	1.9393	1.5245	2.1659	2.1685		1.0856	1.5288	2.1422	2.1441	2.5538	2.8293	2.8030	3.4932	2.1544
H7	1.9834	2.7843	2.1369	3.0487	2.4865	1.0856		2.1393	2.4939	3.0338	2.7520	2.5890	3.0807	3.7548	2.4716
C8	2.4272	2.6341	2.5375	2.7939	2.8027	1.5288	2.1393		1.0878	1.0907	1.5271	2.1677	2.1663	2.1672	3.4740
H9	3.3473	3.5977	2.7192	3.0540	2.5404	2.1422	2.4939	1.0878		1.7421	2.1540	2.5024	3.0589	2.4973	3.7217
H10	2.7043	2.5114	2.7750	2.5881	3.1515	2.1441	3.0338	1.0907	1.7421		2.1557	3.0626	2.5242	2.4821	3.7563
C11	2.9633	3.2919	3.9080	4.2361	4.2084	2.5538	2.7520	1.5271	2.1540	2.1557		1.0865	1.0835	1.0856	4.7010
H12	3.3489	3.9143	4.2198	4.7788	4.3990	2.8293	2.5890	2.1677	2.5024	3.0626	1.0865		1.7524	1.7545	4.8978
H13	2.6589	2.9084	4.2384	4.4831	4.7694	2.8030	3.0807	2.1663	3.0589	2.5242	1.0835	1.7524		1.7585	4.8983
H14	3.9478	4.1285	4.6998	4.8946	4.8827	3.4932	3.7548	2.1672	2.4973	2.4821	1.0856	1.7545	1.7585		5.5918
H15	2.6356	2.8924	1.0843	1.7592	1.7614	2.1544	2.4716	3.4740	3.7217	3.7563	4.7010	4.8978	4.8983	5.5918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.730	O1	C6	H7	104.595
O1	C6	C8	111.373	H2	O1	C6	109.431
C3	C6	H7	108.740	C3	C6	C8	112.416
H4	C3	H5	107.743	H4	C3	C6	110.869
H4	C3	H15	108.135	H5	C3	C6	111.249
H5	C3	H15	108.540	C6	C3	H15	110.199
C6	C8	H9	108.746	C6	C8	H10	108.721
C6	C8	C11	113.379	H7	C6	C8	108.636
C8	C11	H12	110.944	C8	C11	H13	111.016
C8	C11	H14	110.957	H9	C8	H10	106.207
H9	C8	C11	109.783	H10	C8	C11	109.746
H12	C11	H13	107.718	H12	C11	H14	107.744
H13	C11	H14	108.325

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

using model chemistry: HF/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	CHELPG
1	O	-0.648	-0.726
2	H	0.327	0.420
3	C	-0.344	-0.461
4	H	0.098	0.097
5	H	0.112	0.093
6	C	0.208	0.509
7	H	0.120	0.008
8	C	-0.228	-0.033
9	H	0.109	-0.003
10	H	0.095	0.004
11	C	-0.333	-0.109
12	H	0.110	0.020
13	H	0.131	0.030
14	H	0.109	0.031
15	H	0.130	0.120

	x	y	z	Total
	-0.182	-1.340	1.027	1.698
CHELPG
AIM
ESP

	x	y	z
x	7.202	0.042	-0.052
y	0.042	6.453	0.134
z	-0.052	0.134	6.471

<r²>	145.748
(<r²>)^1/2	12.073

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

using model chemistry: HF/6-31G**

States and conformations

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