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	hartrees
Energy at 0K	-232.446188
Energy at 298.15K	-232.457245
Nuclear repulsion energy	195.171421

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3692	3633	10.24
2	A	3082	3032	18.49
3	A	3081	3031	1.80
4	A	3063	3014	19.79
5	A	3048	2999	19.30
6	A	3001	2953	17.02
7	A	2982	2934	22.43
8	A	2964	2917	28.39
9	A	2952	2905	15.66
10	A	2931	2884	10.76
11	A	1437	1414	7.94
12	A	1418	1395	15.36
13	A	1417	1395	9.11
14	A	1414	1392	0.75
15	A	1396	1374	0.93
16	A	1358	1336	38.73
17	A	1335	1314	5.79
18	A	1327	1306	27.73
19	A	1319	1298	1.46
20	A	1291	1270	1.32
21	A	1250	1230	1.89
22	A	1207	1188	2.45
23	A	1167	1148	33.63
24	A	1120	1102	14.51
25	A	1075	1058	31.66
26	A	1046	1029	37.41
27	A	973	957	20.91
28	A	932	918	9.22
29	A	908	894	2.19
30	A	808	796	2.90
31	A	754	742	2.34
32	A	489	481	13.92
33	A	447	440	5.53
34	A	366	360	14.72
35	A	275	270	86.31
36	A	247	243	0.58
37	A	232	228	5.38
38	A	216	213	2.29
39	A	129	126	0.29

Atom	x (Å)	y (Å)	z (Å)
O1	-0.463	1.388	0.058
H2	-0.599	1.396	1.023
C3	-1.788	-0.619	0.001
H4	-1.910	-0.678	1.099
H5	-1.842	-1.649	-0.391
C6	-0.474	0.037	-0.338
H7	-0.352	0.073	-1.440
C8	0.703	-0.712	0.250
H9	0.676	-1.763	-0.095
H10	0.559	-0.753	1.351
C11	2.017	-0.053	-0.088
H12	2.222	-0.112	-1.171
H13	1.964	1.016	0.174
H14	2.867	-0.509	0.441
H15	-2.631	-0.040	-0.408

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9739	2.4059	2.7289	3.3653	1.4082	1.9966	2.4100	3.3541	2.7014	2.8713	3.3120	2.4572	3.8513	2.6377
H2	0.9739		2.5524	2.4541	3.5789	1.9268	2.8061	2.5956	3.5850	2.4629	3.1900	3.8789	2.7263	3.9978	2.8692
C3	2.4059	2.5524		1.1066	1.1028	1.5069	2.1489	2.5052	2.7183	2.7106	3.8473	4.2080	4.0961	4.6769	1.1011
H4	2.7289	2.4541	1.1066		1.7798	2.1536	3.0725	2.7480	3.0482	2.4831	4.1496	4.7483	4.3281	4.8252	1.7878
H5	3.3653	3.5789	1.1028	1.7798		2.1712	2.5070	2.7865	2.5379	3.0983	4.1862	4.4137	4.6800	4.9157	1.7914
C6	1.4082	1.9268	1.5069	2.1536	2.1712		1.1095	1.5143	2.1498	2.1312	2.5047	2.8257	2.6766	3.4739	2.1590
H7	1.9966	2.8061	2.1489	3.0725	2.5070	1.1095		2.1417	2.4979	3.0495	2.7299	2.5943	2.9760	3.7735	2.5042
C8	2.4100	2.5956	2.5052	2.7480	2.7865	1.5143	2.1417		1.1060	1.1105	1.5081	2.1647	2.1409	2.1818	3.4639
H9	3.3541	3.5850	2.7183	3.0482	2.5379	2.1498	2.4979	1.1060		1.7669	2.1728	2.5045	3.0750	2.5806	3.7417
H10	2.7014	2.4629	2.7106	2.4831	3.0983	2.1312	3.0495	1.1105	1.7669		2.1644	3.0876	2.5471	2.4926	3.7112
C11	2.8713	3.1900	3.8473	4.1496	4.1862	2.5047	2.7299	1.5081	2.1728	2.1644		1.1037	1.1024	1.1008	4.6581
H12	3.3120	3.8789	4.2080	4.7483	4.4137	2.8257	2.5943	2.1647	2.5045	3.0876	1.1037		1.7750	1.7813	4.9126
H13	2.4572	2.7263	4.0961	4.3281	4.6800	2.6766	2.9760	2.1409	3.0750	2.5471	1.1024	1.7750		1.7930	4.7499
H14	3.8513	3.9978	4.6769	4.8252	4.9157	3.4739	3.7735	2.1818	2.5806	2.4926	1.1008	1.7813	1.7930		5.5825
H15	2.6377	2.8692	1.1011	1.7878	1.7914	2.1590	2.5042	3.4639	3.7417	3.7112	4.6581	4.9126	4.7499	5.5825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	111.195	O1	C6	H7	104.305
O1	C6	C8	111.051	H2	O1	C6	106.544
C3	C6	H7	109.490	C3	C6	C8	112.031
H4	C3	H5	107.320	H4	C3	C6	110.034
H4	C3	H15	108.159	H5	C3	C6	111.659
H5	C3	H15	108.750	C6	C3	H15	110.791
C6	C8	H9	109.270	C6	C8	H10	107.571
C6	C8	C11	111.934	H7	C6	C8	108.438
C8	C11	H12	111.013	C8	C11	H13	109.206
C8	C11	H14	112.561	H9	C8	H10	105.717
H9	C8	C11	111.517	H10	C8	C11	110.570
H12	C11	H13	107.146	H12	C11	H14	107.811
H13	C11	H14	108.938

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

using model chemistry: LSDA/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	-0.386
2	H	0.292
3	C	-0.503
4	H	0.133
5	H	0.147
6	C	0.082
7	H	0.115
8	C	-0.234
9	H	0.125
10	H	0.109
11	C	-0.478
12	H	0.145
13	H	0.155
14	H	0.140
15	H	0.156

	x	y	z	Total
	-0.282	-1.041	0.909	1.410
CHELPG
AIM
ESP

	x	y	z
x	8.389	0.098	-0.061
y	0.098	7.164	0.125
z	-0.061	0.125	7.085

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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