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	hartrees
Energy at 0K	-233.618836
Energy at 298.15K	-233.629960
Nuclear repulsion energy	192.937492

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3818	3682	16.07
2	A	3135	3024	36.84
3	A	3133	3022	11.09
4	A	3116	3006	49.45
5	A	3109	2999	32.38
6	A	3069	2960	25.00
7	A	3051	2943	24.47
8	A	3041	2933	26.98
9	A	3029	2922	23.05
10	A	3014	2908	19.12
11	A	1477	1425	7.12
12	A	1469	1417	16.71
13	A	1466	1414	1.71
14	A	1465	1414	0.52
15	A	1451	1400	0.29
16	A	1404	1354	36.73
17	A	1386	1337	7.41
18	A	1383	1334	13.69
19	A	1374	1325	0.97
20	A	1318	1271	1.29
21	A	1304	1258	2.94
22	A	1242	1198	6.81
23	A	1177	1135	21.26
24	A	1135	1095	16.95
25	A	1086	1047	65.47
26	A	1052	1015	1.39
27	A	998	962	20.60
28	A	967	932	8.22
29	A	923	890	10.20
30	A	816	788	5.56
31	A	766	739	0.49
32	A	495	477	8.92
33	A	458	442	5.65
34	A	375	361	5.66
35	A	269	260	102.22
36	A	251	242	1.70
37	A	226	218	5.22
38	A	210	203	0.21
39	A	114	110	0.16

Atom	x (Å)	y (Å)	z (Å)
O1	-0.541	1.410	0.056
H2	-0.713	1.448	1.004
C3	-1.788	-0.681	-0.013
H4	-1.949	-0.741	1.075
H5	-1.782	-1.707	-0.407
C6	-0.480	0.034	-0.327
H7	-0.347	0.073	-1.420
C8	0.732	-0.667	0.289
H9	0.707	-1.728	-0.005
H10	0.621	-0.653	1.387
C11	2.067	-0.048	-0.110
H12	2.224	-0.118	-1.197
H13	2.106	1.014	0.164
H14	2.905	-0.561	0.381
H15	-2.635	-0.142	-0.457

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9647	2.4357	2.7666	3.3868	1.4302	2.0008	2.4475	3.3779	2.7168	2.9926	3.3979	2.6786	3.9831	2.6569
H2	0.9647		2.5928	2.5157	3.6177	1.9565	2.8108	2.6597	3.6227	2.5184	3.3481	3.9900	2.9736	4.1849	2.8913
C3	2.4357	2.5928		1.1015	1.0992	1.5236	2.1504	2.5382	2.7057	2.7868	3.9081	4.2204	4.2507	4.7109	1.0974
H4	2.7666	2.5157	1.1015		1.7766	2.1742	3.0749	2.7952	3.0323	2.5909	4.2448	4.7920	4.5121	4.9066	1.7825
H5	3.3868	3.6177	1.0992	1.7766		2.1751	2.5003	2.8080	2.5206	3.1787	4.2016	4.3807	4.7796	4.8884	1.7827
C6	1.4302	1.9565	1.5236	2.1742	2.1751		1.1013	1.5293	2.1482	2.1500	2.5573	2.8436	2.8086	3.5085	2.1664
H7	2.0008	2.8108	2.1504	3.0749	2.5003	1.1013		2.1520	2.5207	3.0567	2.7489	2.5871	3.0678	3.7709	2.4915
C8	2.4475	2.6597	2.5382	2.7952	2.8080	1.5293	2.1520		1.1015	1.1040	1.5249	2.1757	2.1748	2.1772	3.4884
H9	3.3779	3.6227	2.7057	3.0323	2.5206	2.1482	2.5207	1.1015		1.7615	2.1646	2.5128	3.0834	2.5185	3.7263
H10	2.7168	2.5184	2.7868	2.5909	3.1787	2.1500	3.0567	1.1040	1.7615		2.1679	3.0874	2.5458	2.4969	3.7770
C11	2.9926	3.3481	3.9081	4.2448	4.2016	2.5573	2.7489	1.5249	2.1646	2.1679		1.1000	1.0976	1.0986	4.7158
H12	3.3979	3.9900	4.2204	4.7920	4.3807	2.8436	2.5871	2.1757	2.5128	3.0874	1.1000		1.7740	1.7754	4.9144
H13	2.6786	2.9736	4.2507	4.5121	4.7796	2.8086	3.0678	2.1748	3.0834	2.5458	1.0976	1.7740		1.7795	4.9195
H14	3.9831	4.1849	4.7109	4.9066	4.8884	3.5085	3.7709	2.1772	2.5185	2.4969	1.0986	1.7754	1.7795		5.6184
H15	2.6569	2.8913	1.0974	1.7825	1.7827	2.1664	2.4915	3.4884	3.7263	3.7770	4.7158	4.9144	4.9195	5.6184

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	111.059	O1	C6	H7	103.675
O1	C6	C8	111.538	H2	O1	C6	107.973
C3	C6	H7	108.953	C3	C6	C8	112.493
H4	C3	H5	107.659	H4	C3	C6	110.814
H4	C3	H15	108.311	H5	C3	C6	111.022
H5	C3	H15	108.493	C6	C3	H15	110.439
C6	C8	H9	108.386	C6	C8	H10	108.388
C6	C8	C11	113.714	H7	C6	C8	108.695
C8	C11	H12	110.936	C8	C11	H13	111.008
C8	C11	H14	111.134	H9	C8	H10	106.007
H9	C8	C11	109.960	H10	C8	C11	110.079
H12	C11	H13	107.657	H12	C11	H14	107.712
H13	C11	H14	108.248

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

using model chemistry: B3PW91/aug-cc-pVDZ

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	-0.570
2	H	0.113
3	C	0.660
4	H	-0.155
5	H	-0.132
6	C	0.558
7	H	-0.519
8	C	0.732
9	H	-0.301
10	H	-0.345
11	C	0.486
12	H	-0.142
13	H	-0.117
14	H	-0.146
15	H	-0.123

	x	y	z	Total
	-0.160	-1.360	0.867	1.621
CHELPG
AIM
ESP

	x	y	z
x	9.619	0.158	-0.082
y	0.158	8.336	0.042
z	-0.082	0.042	7.908

<r²>	147.087
(<r²>)^1/2	12.128

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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