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	hartrees
Energy at 0K	-229.470505
Energy at 298.15K	-229.481225
Nuclear repulsion energy	192.037379

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3641	3261	30.94
2	A	3475	3112	0.16
3	A	3469	3107	0.03
4	A	3458	3096	0.35
5	A	3446	3086	1.76
6	A	3425	3067	1.03
7	A	3324	2976	2.88
8	A	3313	2967	1.47
9	A	3288	2944	0.48
10	A	3283	2940	4.38
11	A	1659	1486	8.09
12	A	1640	1469	5.48
13	A	1638	1467	6.01
14	A	1628	1458	4.07
15	A	1622	1453	1.11
16	A	1564	1400	17.69
17	A	1509	1351	5.85
18	A	1501	1344	7.57
19	A	1458	1306	4.22
20	A	1431	1281	7.18
21	A	1383	1238	4.99
22	A	1341	1200	0.40
23	A	1249	1119	10.04
24	A	1179	1056	15.66
25	A	1149	1029	32.58
26	A	1132	1014	0.91
27	A	1060	949	16.58
28	A	1041	932	13.92
29	A	983	880	1.38
30	A	872	781	2.30
31	A	829	742	6.56
32	A	510	456	22.25
33	A	457	410	3.75
34	A	385	344	58.27
35	A	345	309	5.83
36	A	253	227	1.40
37	A	207	185	0.25
38	A	169	152	1.57
39	A	83	74	3.92

Atom	x (Å)	y (Å)	z (Å)
O1	-0.389	1.441	0.059
H2	-0.514	1.345	1.079
C3	-1.843	-0.595	0.024
H4	-1.953	-0.635	1.119
H5	-1.899	-1.623	-0.367
C6	-0.486	0.051	-0.354
H7	-0.392	0.076	-1.461
C8	0.698	-0.789	0.221
H9	0.683	-1.802	-0.216
H10	0.556	-0.892	1.311
C11	2.018	-0.064	-0.073
H12	2.299	-0.176	-1.130
H13	1.852	1.009	0.126
H14	2.842	-0.436	0.554
H15	-2.678	-0.013	-0.394

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		1.0319	2.5029	2.8075	3.4421	1.4538	2.0436	2.4863	3.4267	2.8122	2.8424	3.3550	2.2837	3.7693	2.7489
H2	1.0319		2.5781	2.4486	3.5800	1.9310	2.8424	2.5999	3.6071	2.4911	3.1181	3.8866	2.5725	3.8349	2.9487
C3	2.5029	2.5781		1.1015	1.1005	1.5499	2.1824	2.5565	2.8096	2.7394	3.8991	4.3204	4.0299	4.7176	1.1002
H4	2.8075	2.4486	1.1015		1.7851	2.1890	3.0986	2.8035	3.1764	2.5296	4.1852	4.8320	4.2622	4.8318	1.7896
H5	3.4421	3.5800	1.1005	1.7851		2.1898	2.5202	2.7900	2.5919	3.0622	4.2257	4.5048	4.6081	4.9725	1.7890
C6	1.4538	1.9310	1.5499	2.1890	2.1898		1.1119	1.5612	2.1948	2.1792	2.5227	2.9002	2.5722	3.4836	2.1929
H7	2.0436	2.8424	2.1824	3.0986	2.5202	1.1119		2.1830	2.4965	3.0863	2.7854	2.7231	2.9032	3.8447	2.5243
C8	2.4863	2.5999	2.5565	2.8035	2.7900	1.5612	2.1830		1.1031	1.1049	1.5340	2.1821	2.1380	2.1976	3.5182
H9	3.4267	3.6071	2.8096	3.1764	2.5919	2.1948	2.4965	1.1031		1.7820	2.1961	2.4678	3.0632	2.6680	3.8114
H10	2.8122	2.4911	2.7394	2.5296	3.0622	2.1792	3.0863	1.1049	1.7820		2.1767	3.0839	2.5878	2.4503	3.7605
C11	2.8424	3.1181	3.8991	4.1852	4.2257	2.5227	2.7854	1.5340	2.1961	2.1767		1.0999	1.1038	1.0995	4.7073
H12	3.3550	3.8866	4.3204	4.8320	4.5048	2.9002	2.7231	2.1821	2.4678	3.0839	1.0999		1.7840	1.7884	5.0336
H13	2.2837	2.5725	4.0299	4.2622	4.6081	2.5722	2.9032	2.1380	3.0632	2.5878	1.1038	1.7840		1.8026	4.6726
H14	3.7693	3.8349	4.7176	4.8318	4.9725	3.4836	3.8447	2.1976	2.6680	2.4503	1.0995	1.7884	1.8026		5.6162
H15	2.7489	2.9487	1.1002	1.7896	1.7890	2.1929	2.5243	3.5182	3.8114	3.7605	4.7073	5.0336	4.6726	5.6162

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	112.832	O1	C6	H7	104.809
O1	C6	C8	111.054	H2	O1	C6	100.569
C3	C6	H7	109.038	C3	C6	C8	110.519
H4	C3	H5	108.329	H4	C3	C6	110.151
H4	C3	H15	108.738	H5	C3	C6	110.272
H5	C3	H15	108.764	C6	C3	H15	110.532
C6	C8	H9	109.730	C6	C8	H10	108.429
C6	C8	C11	109.179	H7	C6	C8	108.328
C8	C11	H12	110.806	C8	C11	H13	107.169
C8	C11	H14	112.068	H9	C8	H10	107.621
H9	C8	C11	111.730	H10	C8	C11	110.088
H12	C11	H13	108.109	H12	C11	H14	108.808
H13	C11	H14	109.796

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

using model chemistry: LSDA/STO-3G

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	-0.242
2	H	0.173
3	C	-0.287
4	H	0.086
5	H	0.096
6	C	-0.006
7	H	0.093
8	C	-0.181
9	H	0.090
10	H	0.081
11	C	-0.280
12	H	0.091
13	H	0.099
14	H	0.090
15	H	0.097

	x	y	z	Total
	-0.311	-0.996	0.843	1.341
CHELPG
AIM
ESP

	x	y	z
x	3.711	0.007	-0.034
y	0.007	3.560	0.215
z	-0.034	0.215	3.580

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/STO-3G

States and conformations

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