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	hartrees
Energy at 0K	-44.533460
Energy at 298.15K	-44.544652
Nuclear repulsion energy	112.133841

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3853	3853	16.38
2	A	3127	3127	48.99
3	A	3123	3123	25.58
4	A	3117	3117	66.85
5	A	3110	3110	27.91
6	A	3099	3099	31.99
7	A	3052	3052	18.66
8	A	3036	3036	24.20
9	A	3028	3028	31.46
10	A	2983	2983	61.90
11	A	1522	1522	15.23
12	A	1508	1508	7.19
13	A	1503	1503	0.18
14	A	1497	1497	5.94
15	A	1489	1489	1.42
16	A	1427	1427	39.47
17	A	1414	1414	10.05
18	A	1406	1406	16.47
19	A	1389	1389	2.56
20	A	1358	1358	3.05
21	A	1314	1314	0.28
22	A	1241	1241	16.30
23	A	1189	1189	0.21
24	A	1155	1155	1.28
25	A	1122	1122	0.51
26	A	1104	1104	136.14
27	A	966	966	0.20
28	A	948	948	4.06
29	A	917	917	1.15
30	A	892	892	7.96
31	A	819	819	6.63
32	A	483	483	10.99
33	A	407	407	18.26
34	A	376	376	84.05
35	A	330	330	27.40
36	A	258	258	11.60
37	A	238	238	3.86
38	A	212	212	0.45
39	A	117	117	3.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.455	0.005	-0.358
C2	-0.774	-0.715	0.218
C3	1.728	-0.753	0.039
C4	0.512	1.467	0.104
O5	-2.013	-0.117	-0.141
H6	0.359	-0.009	-1.452
H7	1.694	-1.797	-0.296
H8	2.619	-0.291	-0.402
H9	1.862	-0.757	1.129
H10	-0.349	2.043	-0.257
H11	0.535	1.534	1.201
H12	1.411	1.967	-0.274
H13	-0.816	-1.741	-0.166
H14	-0.673	-0.781	1.317
H15	-2.066	0.737	0.306

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5367	1.5340	1.5343	2.4809	1.0992	2.1881	2.1842	2.1839	2.1927	2.1846	2.1842	2.1681	2.1668	2.7079
C2	1.5367		2.5094	2.5354	1.4218	2.1386	2.7442	3.4752	2.7899	2.8301	2.7814	3.4944	1.0966	1.1051	1.9449
C3	1.5340	2.5094		2.5324	3.7996	2.1572	1.0968	1.0959	1.0979	3.4956	2.8292	2.7569	2.7367	2.7206	4.0852
C4	1.5343	2.5354	2.5324		2.9911	2.1508	3.4948	2.7900	2.7959	1.0969	1.0990	1.0959	3.4826	2.8161	2.6874
O5	2.4809	1.4218	3.7996	2.9911		2.7126	4.0737	4.6426	4.1283	2.7287	3.3196	4.0106	2.0182	2.0885	0.9649
H6	1.0992	2.1386	2.1572	2.1508	2.7126		2.5139	2.5081	3.0792	2.4777	3.0744	2.5301	2.4566	3.0545	3.0871
H7	2.1881	2.7442	1.0968	3.4948	4.0737	2.5139		1.7706	1.7718	4.3498	3.8313	3.7754	2.5140	3.0394	4.5743
H8	2.1842	3.4752	1.0959	2.7900	4.6426	2.5081	1.7706		1.7694	3.7779	3.1998	2.5642	3.7355	3.7459	4.8482
H9	2.1839	2.7899	1.0979	2.7959	4.1283	3.0792	1.7718	1.7694		3.8269	2.6481	3.0971	3.1331	2.5430	4.2824
H10	2.1927	2.8301	3.4956	1.0969	2.7287	2.4777	4.3498	3.7779	3.8269		1.7795	1.7614	3.8134	3.2490	2.2298
H11	2.1846	2.7814	2.8292	1.0990	3.3196	3.0744	3.8313	3.1998	2.6481	1.7795		1.7694	3.7969	2.6140	2.8640
H12	2.1842	3.4944	2.7569	1.0959	4.0106	2.5301	3.7754	2.5642	3.0971	1.7614	1.7694		4.3268	3.7986	3.7338
H13	2.1681	1.0966	2.7367	3.4826	2.0182	2.4566	2.5140	3.7355	3.1331	3.8134	3.7969	4.3268		1.7717	2.8151
H14	2.1668	1.1051	2.7206	2.8161	2.0885	3.0545	3.0394	3.7459	2.5430	3.2490	2.6140	3.7986	1.7717		2.2944
H15	2.7079	1.9449	4.0852	2.6874	0.9649	3.0871	4.5743	4.8482	4.2824	2.2298	2.8640	3.7338	2.8151	2.2944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.922	C1	C2	H13	109.715
C1	C2	H14	109.123	C1	C3	H7	111.473
C1	C3	H8	111.212	C1	C3	H9	111.066
C1	C4	H10	111.810	C1	C4	H11	111.035
C1	C4	H12	111.193	C2	C1	C3	109.612
C2	C1	C4	111.300	C2	C1	H6	107.286
C2	O5	H15	107.608	C3	C1	C4	111.248
C3	C1	H6	108.893	C4	C1	H6	108.384
O5	C2	H13	105.805	O5	C2	H14	110.862
H7	C3	H8	107.709	H7	C3	H9	107.670
H8	C3	H9	107.525	H10	C4	H11	108.266
H10	C4	H12	106.886	H11	C4	H12	107.443
H13	C2	H14	107.162

All results from a given calculation for C₄H₁₀O (1-Propanol, 2-methyl-)

using model chemistry: B1B95/CEP-121G*

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	C	0.007
2	C	-0.211
3	C	-0.600
4	C	-0.648
5	O	-0.539
6	H	0.180
7	H	0.186
8	H	0.187
9	H	0.169
10	H	0.178
11	H	0.173
12	H	0.192
13	H	0.175
14	H	0.141
15	H	0.411

	x	y	z	Total
	1.296	0.802	0.836	1.738
CHELPG
AIM
ESP

	x	y	z
x	8.009	-0.167	-0.011
y	-0.167	7.976	0.028
z	-0.011	0.028	7.048

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H10O (1-Propanol, 2-methyl-)

using model chemistry: B1B95/CEP-121G*

States and conformations

All results from a given calculation for C₄H₁₀O (1-Propanol, 2-methyl-)