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	hartrees
Energy at 0K	-232.183203
Energy at 298.15K	-232.194723
Nuclear repulsion energy	194.246482

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4159	3766	31.49
2	A	3256	2948	48.29
3	A	3248	2941	31.38
4	A	3229	2924	108.44
5	A	3225	2920	18.91
6	A	3192	2890	25.45
7	A	3180	2879	20.87
8	A	3168	2869	28.22
9	A	3157	2859	32.12
10	A	3138	2841	22.47
11	A	1626	1472	4.61
12	A	1615	1463	4.58
13	A	1614	1461	3.40
14	A	1611	1459	4.35
15	A	1600	1449	0.18
16	A	1552	1405	43.83
17	A	1537	1392	11.38
18	A	1533	1388	9.36
19	A	1518	1375	3.45
20	A	1446	1309	3.23
21	A	1438	1303	7.86
22	A	1364	1235	6.79
23	A	1287	1165	28.64
24	A	1224	1108	33.91
25	A	1188	1076	70.02
26	A	1117	1012	6.65
27	A	1073	971	7.44
28	A	1055	955	7.43
29	A	997	903	8.55
30	A	873	791	5.23
31	A	829	751	0.61
32	A	528	478	9.78
33	A	495	448	7.52
34	A	400	362	7.85
35	A	306	277	120.58
36	A	272	246	1.39
37	A	253	229	1.36
38	A	237	215	0.06
39	A	121	110	0.11

Atom	x (Å)	y (Å)	z (Å)
O1	-0.526	1.391	0.059
H2	-0.666	1.442	0.988
C3	-1.795	-0.662	-0.008
H4	-1.953	-0.713	1.068
H5	-1.802	-1.677	-0.392
C6	-0.480	0.040	-0.330
H7	-0.357	0.069	-1.409
C8	0.726	-0.676	0.278
H9	0.707	-1.718	-0.034
H10	0.619	-0.681	1.364
C11	2.063	-0.046	-0.106
H12	2.214	-0.082	-1.181
H13	2.104	0.993	0.199
H14	2.889	-0.573	0.363
H15	-2.626	-0.120	-0.446

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9413	2.4137	2.7345	3.3532	1.4065	1.9828	2.4266	3.3459	2.7030	2.9659	3.3492	2.6642	3.9512	2.6353
H2	0.9413		2.5869	2.5109	3.5955	1.9337	2.7803	2.6326	3.5945	2.5102	3.2957	3.9151	2.9156	4.1342	2.8874
C3	2.4137	2.5869		1.0887	1.0859	1.5246	2.1366	2.5366	2.7155	2.7760	3.9077	4.2172	4.2406	4.6989	1.0846
H4	2.7345	2.5109	1.0887		1.7568	2.1656	3.0487	2.7927	3.0493	2.5884	4.2364	4.7771	4.4857	4.8943	1.7600
H5	3.3532	3.5955	1.0859	1.7568		2.1679	2.4842	2.8002	2.5345	3.1521	4.2048	4.3930	4.7686	4.8777	1.7626
C6	1.4065	1.9337	1.5246	2.1656	2.1679		1.0865	1.5286	2.1418	2.1438	2.5545	2.8282	2.8050	3.4936	2.1548
H7	1.9828	2.7803	2.1366	3.0487	2.4842	1.0865		2.1387	2.4931	3.0336	2.7511	2.5856	3.0821	3.7533	2.4721
C8	2.4266	2.6326	2.5366	2.7927	2.8002	1.5286	2.1387		1.0880	1.0909	1.5272	2.1676	2.1663	2.1671	3.4737
H9	3.3459	3.5945	2.7155	3.0493	2.5345	2.1418	2.4931	1.0880		1.7428	2.1541	2.5033	3.0592	2.4960	3.7189
H10	2.7030	2.5102	2.7760	2.5884	3.1521	2.1438	3.0336	1.0909	1.7428		2.1558	3.0629	2.5227	2.4830	3.7573
C11	2.9659	3.2957	3.9077	4.2364	4.2048	2.5545	2.7511	1.5272	2.1541	2.1558		1.0869	1.0839	1.0859	4.7017
H12	3.3492	3.9151	4.2172	4.7771	4.3930	2.8282	2.5856	2.1676	2.5033	3.0629	1.0869		1.7533	1.7554	4.8957
H13	2.6642	2.9156	4.2406	4.4857	4.7686	2.8050	3.0821	2.1663	3.0592	2.5227	1.0839	1.7533		1.7593	4.9019
H14	3.9512	4.1342	4.6989	4.8943	4.8777	3.4936	3.7533	2.1671	2.4960	2.4830	1.0859	1.7554	1.7593		5.5920
H15	2.6353	2.8874	1.0846	1.7600	1.7626	2.1548	2.4721	3.4737	3.7189	3.7573	4.7017	4.8957	4.9019	5.5920

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.808	O1	C6	H7	104.644
O1	C6	C8	111.462	H2	O1	C6	109.302
C3	C6	H7	108.662	C3	C6	C8	112.363
H4	C3	H5	107.777	H4	C3	C6	110.822
H4	C3	H15	108.157	H5	C3	C6	111.182
H5	C3	H15	108.598	C6	C3	H15	110.205
C6	C8	H9	108.708	C6	C8	H10	108.700
C6	C8	C11	113.426	H7	C6	C8	108.549
C8	C11	H12	110.912	C8	C11	H13	110.987
C8	C11	H14	110.929	H9	C8	H10	106.241
H9	C8	C11	109.774	H10	C8	C11	109.733
H12	C11	H13	107.741	H12	C11	H14	107.787
H13	C11	H14	108.353

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

using model chemistry: HF/6-31G(2df,p)

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	-0.590
2	H	0.319
3	C	-0.428
4	H	0.121
5	H	0.134
6	C	0.196
7	H	0.120
8	C	-0.246
9	H	0.121
10	H	0.108
11	C	-0.408
12	H	0.130
13	H	0.148
14	H	0.129
15	H	0.146

	x	y	z	Total
	-0.175	-1.226	0.959	1.567
CHELPG
AIM
ESP

	x	y	z
x	7.509	0.061	-0.051
y	0.061	6.608	0.106
z	-0.051	0.106	6.535

<r²>	145.585
(<r²>)^1/2	12.066

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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