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	hartrees
Energy at 0K	-232.452432
Energy at 298.15K	-232.463460
Nuclear repulsion energy	194.446944

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3696	3641	12.86
2	A	3081	3035	15.19
3	A	3077	3031	9.00
4	A	3061	3016	25.64
5	A	3049	3003	22.68
6	A	3001	2956	21.44
7	A	2980	2935	28.75
8	A	2972	2927	35.38
9	A	2961	2916	5.48
10	A	2937	2893	19.81
11	A	1442	1421	12.56
12	A	1426	1405	28.27
13	A	1423	1402	3.11
14	A	1423	1402	3.20
15	A	1405	1384	0.89
16	A	1357	1337	18.96
17	A	1343	1323	34.34
18	A	1339	1319	25.15
19	A	1326	1306	1.87
20	A	1276	1257	0.98
21	A	1252	1233	1.29
22	A	1200	1182	3.23
23	A	1163	1145	33.66
24	A	1120	1103	13.84
25	A	1071	1055	32.55
26	A	1036	1020	44.17
27	A	976	961	28.45
28	A	938	924	10.59
29	A	908	894	4.33
30	A	809	797	4.32
31	A	755	743	2.04
32	A	492	484	13.20
33	A	455	448	7.05
34	A	367	362	7.80
35	A	265	261	93.62
36	A	248	244	7.10
37	A	224	221	29.05
38	A	214	210	0.39
39	A	124	122	1.05

Atom	x (Å)	y (Å)	z (Å)
O1	-0.492	1.394	0.056
H2	-0.692	1.429	1.013
C3	-1.781	-0.644	-0.006
H4	-1.922	-0.696	1.091
H5	-1.808	-1.678	-0.391
C6	-0.474	0.032	-0.334
H7	-0.342	0.071	-1.434
C8	0.714	-0.691	0.268
H9	0.687	-1.751	-0.054
H10	0.580	-0.706	1.371
C11	2.032	-0.050	-0.096
H12	2.214	-0.112	-1.184
H13	2.020	1.021	0.172
H14	2.883	-0.529	0.415
H15	-2.629	-0.087	-0.437

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9778	2.4128	2.7359	3.3725	1.4172	1.9988	2.4186	3.3606	2.6999	2.9119	3.3363	2.5421	3.9011	2.6464
H2	0.9778		2.5539	2.4564	3.5874	1.9523	2.8202	2.6506	3.6259	2.5106	3.2914	3.9551	2.8679	4.1192	2.8550
C3	2.4128	2.5539		1.1074	1.1038	1.5081	2.1502	2.5107	2.7055	2.7339	3.8604	4.1993	4.1534	4.6845	1.1020
H4	2.7359	2.4564	1.1074		1.7813	2.1581	3.0761	2.7615	3.0381	2.5172	4.1785	4.7564	4.3963	4.8549	1.7904
H5	3.3725	3.5874	1.1038	1.7813		2.1700	2.5101	2.7869	2.5185	3.1219	4.1814	4.3887	4.7172	4.8961	1.7916
C6	1.4172	1.9523	1.5081	2.1581	2.1700		1.1092	1.5151	2.1456	2.1354	2.5183	2.8228	2.7295	3.4845	2.1609
H7	1.9988	2.8202	2.1502	3.0761	2.5101	1.1092		2.1432	2.5066	3.0532	2.7278	2.5749	3.0098	3.7655	2.5000
C8	2.4186	2.6506	2.5107	2.7615	2.7869	1.5151	2.1432		1.1073	1.1112	1.5104	2.1664	2.1552	2.1799	3.4694
H9	3.3606	3.6259	2.7055	3.0381	2.5185	2.1456	2.5066	1.1073		1.7696	2.1688	2.5087	3.0833	2.5560	3.7297
H10	2.6999	2.5106	2.7339	2.5172	3.1219	2.1354	3.0532	1.1112	1.7696		2.1659	3.0902	2.5480	2.4998	3.7345
C11	2.9119	3.2914	3.8604	4.1785	4.1814	2.5183	2.7278	1.5104	2.1688	2.1659		1.1047	1.1033	1.1022	4.6735
H12	3.3363	3.9551	4.1993	4.7564	4.3887	2.8228	2.5749	2.1664	2.5087	3.0902	1.1047		1.7772	1.7823	4.9004
H13	2.5421	2.8679	4.1534	4.3963	4.7172	2.7295	3.0098	2.1552	3.0833	2.5480	1.1033	1.7772		1.7904	4.8173
H14	3.9011	4.1192	4.6845	4.8549	4.8961	3.4845	3.7655	2.1799	2.5560	2.4998	1.1022	1.7823	1.7904		5.5946
H15	2.6464	2.8550	1.1020	1.7904	1.7916	2.1609	2.5000	3.4694	3.7297	3.7345	4.6735	4.9004	4.8173	5.5946

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	111.102	O1	C6	H7	103.923
O1	C6	C8	111.094	H2	O1	C6	107.793
C3	C6	H7	109.538	C3	C6	C8	112.296
H4	C3	H5	107.336	H4	C3	C6	110.259
H4	C3	H15	108.260	H5	C3	C6	111.430
H5	C3	H15	108.629	C6	C3	H15	110.805
C6	C8	H9	108.808	C6	C8	H10	107.802
C6	C8	C11	112.681	H7	C6	C8	108.517
C8	C11	H12	110.922	C8	C11	H13	110.119
C8	C11	H14	112.157	H9	C8	H10	105.814
H9	C8	C11	110.958	H10	C8	C11	110.495
H12	C11	H13	107.203	H12	C11	H14	107.727
H13	C11	H14	108.541

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

using model chemistry: LSDA/6-31+G**

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	-0.487
2	H	0.348
3	C	-0.596
4	H	0.175
5	H	0.186
6	C	-0.061
7	H	0.173
8	C	-0.193
9	H	0.177
10	H	0.170
11	C	-0.671
12	H	0.184
13	H	0.209
14	H	0.180
15	H	0.204

	x	y	z	Total
	-0.290	-1.433	0.949	1.743
CHELPG
AIM
ESP

	x	y	z
x	9.314	0.112	-0.087
y	0.112	8.124	0.026
z	-0.087	0.026	7.820

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31+G**

States and conformations

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