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	hartrees
Energy at 0K	-233.600602
Energy at 298.15K	-233.611647
Nuclear repulsion energy	191.223455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3588	3579	1.76
2	A	3032	3025	42.73
3	A	3027	3020	28.75
4	A	3009	3002	70.19
5	A	3001	2993	50.73
6	A	2967	2960	35.37
7	A	2957	2950	17.20
8	A	2952	2944	40.90
9	A	2941	2934	19.82
10	A	2914	2906	24.86
11	A	1492	1488	6.78
12	A	1478	1475	15.42
13	A	1477	1473	0.42
14	A	1474	1470	5.76
15	A	1458	1454	0.69
16	A	1395	1391	33.36
17	A	1383	1379	14.80
18	A	1379	1376	5.79
19	A	1352	1349	2.98
20	A	1315	1311	4.64
21	A	1298	1295	5.25
22	A	1238	1235	8.68
23	A	1140	1137	6.76
24	A	1095	1092	19.20
25	A	1065	1062	55.17
26	A	997	994	7.31
27	A	973	971	7.65
28	A	956	953	23.62
29	A	879	877	23.13
30	A	795	793	5.24
31	A	747	745	1.69
32	A	480	479	15.53
33	A	448	447	8.14
34	A	365	364	16.74
35	A	299	298	106.55
36	A	249	249	0.41
37	A	228	227	2.67
38	A	212	212	0.04
39	A	115	115	0.10

Atom	x (Å)	y (Å)	z (Å)
O1	-0.532	1.427	0.057
H2	-0.667	1.452	1.024
C3	-1.816	-0.675	-0.008
H4	-1.973	-0.736	1.082
H5	-1.840	-1.702	-0.405
C6	-0.487	0.029	-0.333
H7	-0.362	0.076	-1.427
C8	0.738	-0.689	0.279
H9	0.722	-1.749	-0.027
H10	0.625	-0.691	1.380
C11	2.085	-0.049	-0.107
H12	2.265	-0.125	-1.190
H13	2.098	1.017	0.156
H14	2.925	-0.541	0.406
H15	-2.657	-0.116	-0.441

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9773	2.4634	2.7939	3.4218	1.4519	2.0137	2.4776	3.4154	2.7527	3.0089	3.4336	2.6635	3.9931	2.6730
H2	0.9773		2.6287	2.5492	3.6557	1.9751	2.8278	2.6670	3.6445	2.5281	3.3325	3.9988	2.9304	4.1541	2.9272
C3	2.4634	2.6287		1.1032	1.1011	1.5388	2.1659	2.5703	2.7558	2.8085	3.9521	4.2847	4.2671	4.7607	1.0987
H4	2.7939	2.5492	1.1032		1.7779	2.1903	3.0906	2.8278	3.0850	2.6157	4.2840	4.8479	4.5282	4.9481	1.7811
H5	3.4218	3.6557	1.1011	1.7779		2.1979	2.5276	2.8530	2.5895	3.2068	4.2690	4.4673	4.8179	4.9704	1.7842
C6	1.4519	1.9751	1.5388	2.1903	2.1979		1.1023	1.5461	2.1714	2.1658	2.5828	2.8867	2.8100	3.5368	2.1783
H7	2.0137	2.8278	2.1659	3.0906	2.5276	1.1023		2.1701	2.5431	3.0736	2.7838	2.6462	3.0733	3.8140	2.5056
C8	2.4776	2.6670	2.5703	2.8278	2.8530	1.5461	2.1701		1.1038	1.1066	1.5403	2.1934	2.1852	2.1953	3.5181
H9	3.4154	3.6445	2.7558	3.0850	2.5895	2.1714	2.5431	1.1038		1.7632	2.1808	2.5248	3.0953	2.5496	3.7757
H10	2.7527	2.5281	2.8085	2.6157	3.2068	2.1658	3.0736	1.1066	1.7632		2.1804	3.1014	2.5665	2.5020	3.7978
C11	3.0089	3.3325	3.9521	4.2840	4.2690	2.5828	2.7838	1.5403	2.1808	2.1804		1.1013	1.0982	1.1000	4.7547
H12	3.4336	3.9988	4.2847	4.8479	4.4673	2.8867	2.6462	2.1934	2.5248	3.1014	1.1013		1.7734	1.7763	4.9797
H13	2.6635	2.9304	4.2671	4.5282	4.8179	2.8100	3.0733	2.1852	3.0953	2.5665	1.0982	1.7734		1.7819	4.9249
H14	3.9931	4.1541	4.7607	4.9481	4.9704	3.5368	3.8140	2.1953	2.5496	2.5020	1.1000	1.7763	1.7819		5.6620
H15	2.6730	2.9272	1.0987	1.7811	1.7842	2.1783	2.5056	3.5181	3.7757	3.7978	4.7547	4.9797	4.9249	5.6620

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.881	O1	C6	H7	103.223
O1	C6	C8	111.431	H2	O1	C6	107.175
C3	C6	H7	109.069	C3	C6	C8	112.858
H4	C3	H5	107.514	H4	C3	C6	110.925
H4	C3	H15	107.973	H5	C3	C6	111.651
H5	C3	H15	108.399	C6	C3	H15	110.247
C6	C8	H9	108.907	C6	C8	H10	108.323
C6	C8	C11	113.612	H7	C6	C8	108.897
C8	C11	H12	111.179	C8	C11	H13	110.717
C8	C11	H14	111.402	H9	C8	H10	105.816
H9	C8	C11	110.033	H10	C8	C11	109.841
H12	C11	H13	107.474	H12	C11	H14	107.594
H13	C11	H14	108.315

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

using model chemistry: BLYP/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	-0.514
2	H	0.353
3	C	-0.581
4	H	0.176
5	H	0.192
6	C	-0.005
7	H	0.187
8	C	-0.378
9	H	0.186
10	H	0.168
11	C	-0.578
12	H	0.191
13	H	0.202
14	H	0.193
15	H	0.207

	x	y	z	Total
	-0.175	-1.239	0.971	1.584
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>	149.810
(<r²>)^1/2	12.240

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

using model chemistry: BLYP/6-311G*

States and conformations

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