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	hartrees
Energy at 0K	-233.642347
Energy at 298.15K
Nuclear repulsion energy	191.493184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3638	3627	7.63
2	A	3029	3020	40.04
3	A	3027	3018	17.16
4	A	3009	3000	56.07
5	A	3003	2994	36.25
6	A	2963	2954	44.98
7	A	2957	2948	13.51
8	A	2952	2943	42.01
9	A	2943	2934	4.46
10	A	2918	2910	18.08
11	A	1475	1471	5.24
12	A	1463	1459	10.73
13	A	1461	1457	0.47
14	A	1460	1455	4.59
15	A	1445	1441	0.32
16	A	1378	1374	11.22
17	A	1371	1367	29.73
18	A	1370	1366	4.97
19	A	1343	1339	2.68
20	A	1300	1296	2.19
21	A	1293	1289	6.61
22	A	1228	1224	7.55
23	A	1136	1133	6.68
24	A	1091	1087	16.98
25	A	1056	1053	51.12
26	A	990	987	7.21
27	A	970	967	7.87
28	A	950	947	22.90
29	A	874	872	24.89
30	A	792	789	5.25
31	A	744	742	1.86
32	A	478	477	9.10
33	A	446	445	5.48
34	A	364	363	7.06
35	A	266	265	95.07
36	A	246	245	0.38
37	A	222	222	5.73
38	A	209	209	0.29
39	A	115	115	0.17

Atom	x (Å)	y (Å)	z (Å)
O1	-0.542	1.428	0.055
H2	-0.685	1.460	1.018
C3	-1.808	-0.683	-0.010
H4	-1.965	-0.744	1.077
H5	-1.813	-1.708	-0.405
C6	-0.485	0.029	-0.331
H7	-0.357	0.071	-1.422
C8	0.738	-0.679	0.285
H9	0.718	-1.738	-0.016
H10	0.627	-0.673	1.382
C11	2.084	-0.048	-0.109
H12	2.250	-0.118	-1.193
H13	2.112	1.012	0.164
H14	2.921	-0.555	0.389
H15	-2.651	-0.138	-0.448

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9740	2.4624	2.7904	3.4146	1.4525	2.0137	2.4767	3.4080	2.7468	3.0175	3.4260	2.6891	4.0043	2.6738
H2	0.9740		2.6288	2.5493	3.6513	1.9767	2.8264	2.6723	3.6421	2.5312	3.3490	3.9984	2.9591	4.1784	2.9265
C3	2.4624	2.6288		1.0999	1.0980	1.5356	2.1606	2.5629	2.7370	2.8045	3.9447	4.2637	4.2746	4.7469	1.0958
H4	2.7904	2.5493	1.0999		1.7745	2.1836	3.0815	2.8177	3.0633	2.6109	4.2765	4.8277	4.5326	4.9378	1.7787
H5	3.4146	3.6513	1.0980	1.7745		2.1872	2.5140	2.8361	2.5611	3.1966	4.2464	4.4333	4.8096	4.9365	1.7802
C6	1.4525	1.9767	1.5356	2.1836	2.1872		1.0996	1.5422	2.1604	2.1598	2.5806	2.8712	2.8216	3.5299	2.1747
H7	2.0137	2.8264	2.1606	3.0815	2.5140	1.0996		2.1629	2.5307	3.0638	2.7747	2.6234	3.0819	3.7966	2.5005
C8	2.4767	2.6723	2.5629	2.8177	2.8361	1.5422	2.1629		1.1004	1.1028	1.5381	2.1871	2.1830	2.1885	3.5094
H9	3.4080	3.6421	2.7370	3.0633	2.5611	2.1604	2.5307	1.1004		1.7599	2.1745	2.5205	3.0884	2.5327	3.7544
H10	2.7468	2.5312	2.8045	2.6109	3.1966	2.1598	3.0638	1.1028	1.7599		2.1769	3.0938	2.5560	2.5027	3.7921
C11	3.0175	3.3490	3.9447	4.2765	4.2464	2.5806	2.7747	1.5381	2.1745	2.1769		1.0983	1.0956	1.0970	4.7480
H12	3.4260	3.9984	4.2637	4.8277	4.4333	2.8712	2.6234	2.1871	2.5205	3.0938	1.0983		1.7706	1.7725	4.9563
H13	2.6891	2.9591	4.2746	4.5326	4.8096	2.8216	3.0819	2.1830	3.0884	2.5560	1.0956	1.7706		1.7775	4.9379
H14	4.0043	4.1784	4.7469	4.9378	4.9365	3.5299	3.7966	2.1885	2.5327	2.5027	1.0970	1.7725	1.7775		5.6493
H15	2.6738	2.9265	1.0958	1.7787	1.7802	2.1747	2.5005	3.5094	3.7544	3.7921	4.7480	4.9563	4.9379	5.6493

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.954	O1	C6	H7	103.329
O1	C6	C8	111.551	H2	O1	C6	107.459
C3	C6	H7	109.026	C3	C6	C8	112.753
H4	C3	H5	107.679	H4	C3	C6	110.809
H4	C3	H15	108.212	H5	C3	C6	111.205
H5	C3	H15	108.479	C6	C3	H15	110.348
C6	C8	H9	108.518	C6	C8	H10	108.341
C6	C8	C11	113.810	H7	C6	C8	108.755
C8	C11	H12	111.012	C8	C11	H13	110.844
C8	C11	H14	111.205	H9	C8	H10	106.031
H9	C8	C11	109.892	H10	C8	C11	109.942
H12	C11	H13	107.619	H12	C11	H14	107.687
H13	C11	H14	108.328

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

using model chemistry: BLYP/cc-pVTZ

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	-0.345
2	H	0.185
3	C	-0.272
4	H	0.069
5	H	0.077
6	C	0.144
7	H	0.065
8	C	-0.121
9	H	0.068
10	H	0.060
11	C	-0.281
12	H	0.081
13	H	0.090
14	H	0.085
15	H	0.096

	x	y	z	Total
	-0.151	-1.220	0.862	1.502
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	149.462
(<r²>)^1/2	12.225

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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