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	hartrees
Energy at 0K	-233.536267
Energy at 298.15K	-233.547458
Nuclear repulsion energy	194.069117

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3783	3591	9.20
2	A	3173	3012	34.81
3	A	3171	3010	10.90
4	A	3154	2994	42.21
5	A	3144	2984	36.41
6	A	3103	2945	27.45
7	A	3086	2930	28.45
8	A	3081	2924	23.98
9	A	3065	2910	17.80
10	A	3043	2888	22.32
11	A	1538	1460	6.60
12	A	1526	1448	10.89
13	A	1524	1446	0.15
14	A	1522	1445	7.41
15	A	1507	1431	0.60
16	A	1446	1372	35.85
17	A	1432	1360	17.55
18	A	1427	1354	10.45
19	A	1410	1339	3.06
20	A	1358	1289	2.47
21	A	1335	1267	5.49
22	A	1274	1210	4.92
23	A	1206	1145	25.24
24	A	1154	1096	22.38
25	A	1109	1052	74.83
26	A	1072	1018	0.45
27	A	1016	965	18.05
28	A	987	937	9.13
29	A	943	895	6.84
30	A	828	786	5.11
31	A	784	744	0.66
32	A	496	471	15.91
33	A	459	435	7.05
34	A	373	354	17.80
35	A	305	290	106.46
36	A	251	238	0.38
37	A	235	223	1.32
38	A	222	211	0.51
39	A	117	112	0.09

Atom	x (Å)	y (Å)	z (Å)
O1	-0.501	1.399	0.058
H2	-0.629	1.416	1.016
C3	-1.796	-0.647	-0.003
H4	-1.940	-0.701	1.083
H5	-1.825	-1.668	-0.391
C6	-0.479	0.035	-0.334
H7	-0.359	0.072	-1.422
C8	0.719	-0.694	0.265
H9	0.700	-1.739	-0.064
H10	0.598	-0.718	1.357
C11	2.047	-0.049	-0.098
H12	2.221	-0.092	-1.177
H13	2.051	1.003	0.194
H14	2.884	-0.550	0.395
H15	-2.632	-0.088	-0.429

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9668	2.4225	2.7443	3.3715	1.4194	1.9931	2.4323	3.3629	2.7163	2.9354	3.3405	2.5868	3.9205	2.6439
H2	0.9668		2.5793	2.4901	3.5944	1.9365	2.7968	2.6141	3.5896	2.4846	3.2478	3.8993	2.8340	4.0728	2.8913
C3	2.4225	2.5793		1.0960	1.0932	1.5198	2.1440	2.5300	2.7252	2.7538	3.8908	4.2219	4.1909	4.6978	1.0916
H4	2.7443	2.4901	1.0960		1.7663	2.1638	3.0609	2.7817	3.0591	2.5520	4.2085	4.7735	4.4294	4.8743	1.7718
H5	3.3715	3.5944	1.0932	1.7663		2.1722	2.4986	2.8023	2.5470	3.1348	4.2076	4.4131	4.7440	4.9034	1.7744
C6	1.4194	1.9365	1.5198	2.1638	2.1722		1.0951	1.5257	2.1478	2.1417	2.5389	2.8316	2.7603	3.4907	2.1580
H7	1.9931	2.7968	2.1440	3.0609	2.4986	1.0951		2.1438	2.4995	3.0434	2.7495	2.5971	3.0478	3.7692	2.4852
C8	2.4323	2.6141	2.5300	2.7817	2.8023	1.5257	2.1438		1.0957	1.0990	1.5202	2.1671	2.1586	2.1732	3.4752
H9	3.3629	3.5896	2.7252	3.0591	2.5470	2.1478	2.4995	1.0957		1.7526	2.1619	2.5034	3.0680	2.5291	3.7359
H10	2.7163	2.4846	2.7538	2.5520	3.1348	2.1417	3.0434	1.0990	1.7526		2.1597	3.0735	2.5351	2.4857	3.7435
C11	2.9354	3.2478	3.8908	4.2085	4.2076	2.5389	2.7495	1.5202	2.1619	2.1597		1.0939	1.0916	1.0925	4.6907
H12	3.3405	3.8993	4.2219	4.7735	4.4131	2.8316	2.5971	2.1671	2.5034	3.0735	1.0939		1.7625	1.7666	4.9100
H13	2.5868	2.8340	4.1909	4.4294	4.7440	2.7603	3.0478	2.1586	3.0680	2.5351	1.0916	1.7625		1.7730	4.8487
H14	3.9205	4.0728	4.6978	4.8743	4.9034	3.4907	3.7692	2.1732	2.5291	2.4857	1.0925	1.7666	1.7730		5.5957
H15	2.6439	2.8913	1.0916	1.7718	1.7744	2.1580	2.4852	3.4752	3.7359	3.7435	4.6907	4.9100	4.8487	5.5957

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.969	O1	C6	H7	104.120
O1	C6	C8	111.302	H2	O1	C6	106.959
C3	C6	H7	109.073	C3	C6	C8	112.349
H4	C3	H5	107.567	H4	C3	C6	110.578
H4	C3	H15	108.174	H5	C3	C6	111.418
H5	C3	H15	108.612	C6	C3	H15	110.380
C6	C8	H9	108.934	C6	C8	H10	108.272
C6	C8	C11	112.929	H7	C6	C8	108.656
C8	C11	H12	110.939	C8	C11	H13	110.403
C8	C11	H14	111.515	H9	C8	H10	105.988
H9	C8	C11	110.416	H10	C8	C11	110.042
H12	C11	H13	107.507	H12	C11	H14	107.798
H13	C11	H14	108.540

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

using model chemistry: B1B95/6-31G*

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	-0.625
2	H	0.393
3	C	-0.501
4	H	0.147
5	H	0.161
6	C	0.097
7	H	0.159
8	C	-0.310
9	H	0.154
10	H	0.138
11	C	-0.487
12	H	0.160
13	H	0.176
14	H	0.159
15	H	0.178

	x	y	z	Total
	-0.197	-1.237	0.993	1.599
CHELPG
AIM
ESP

	x	y	z
x	7.553	0.065	-0.054
y	0.065	6.663	0.140
z	-0.054	0.140	6.624

<r²>	144.785
(<r²>)^1/2	12.033

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

using model chemistry: B1B95/6-31G*

States and conformations

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