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	hartrees
Energy at 0K	-233.509722
Energy at 298.15K	-233.520863
Nuclear repulsion energy	191.950006

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3733	3733	6.81
2	A	3161	3161	61.14
3	A	3157	3157	62.32
4	A	3150	3150	18.09
5	A	3146	3146	51.45
6	A	3137	3137	34.70
7	A	3082	3082	16.82
8	A	3052	3052	32.21
9	A	3044	3044	35.65
10	A	3029	3029	57.32
11	A	1540	1540	24.61
12	A	1527	1527	10.44
13	A	1519	1519	6.23
14	A	1517	1517	4.00
15	A	1508	1508	1.71
16	A	1443	1443	18.16
17	A	1425	1425	20.18
18	A	1416	1416	14.03
19	A	1391	1391	0.51
20	A	1359	1359	9.56
21	A	1336	1336	0.96
22	A	1251	1251	15.72
23	A	1219	1219	2.01
24	A	1176	1176	4.39
25	A	1128	1128	14.32
26	A	1049	1049	105.93
27	A	989	989	0.11
28	A	961	961	19.95
29	A	943	943	2.11
30	A	917	917	11.45
31	A	827	827	12.50
32	A	478	478	8.76
33	A	416	416	11.58
34	A	363	363	69.57
35	A	327	327	89.15
36	A	256	256	13.90
37	A	233	233	3.90
38	A	202	202	0.43
39	A	104	104	5.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.456	0.005	-0.356
C2	-0.758	-0.726	0.230
C3	1.739	-0.743	0.032
C4	0.506	1.467	0.108
O5	-2.027	-0.123	-0.141
H6	0.354	-0.008	-1.449
H7	1.709	-1.787	-0.298
H8	2.619	-0.273	-0.420
H9	1.880	-0.738	1.120
H10	-0.354	2.040	-0.259
H11	0.523	1.529	1.205
H12	1.406	1.965	-0.266
H13	-0.813	-1.744	-0.162
H14	-0.660	-0.783	1.326
H15	-2.106	0.768	0.250

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5337	1.5349	1.5353	2.4962	1.0975	2.1874	2.1808	2.1817	2.1931	2.1826	2.1796	2.1698	2.1670	2.7419
C2	1.5337		2.5051	2.5340	1.4533	2.1374	2.7372	3.4681	2.7845	2.8383	2.7705	3.4882	1.0923	1.1021	2.0127
C3	1.5349	2.5051		2.5323	3.8211	2.1573	1.0959	1.0947	1.0971	3.4947	2.8311	2.7443	2.7484	2.7258	4.1376
C4	1.5353	2.5340	2.5323		3.0008	2.1507	3.4937	2.7877	2.7886	1.0963	1.0979	1.0947	3.4819	2.8110	2.7075
O5	2.4962	1.4533	3.8211	3.0008		2.7188	4.0934	4.6565	4.1518	2.7377	3.3230	4.0198	2.0256	2.1112	0.9762
H6	1.0975	2.1374	2.1573	2.1507	2.7188		2.5152	2.5019	3.0764	2.4726	3.0712	2.5294	2.4557	3.0539	3.0887
H7	2.1874	2.7372	1.0959	3.4937	4.0934	2.5152		1.7707	1.7729	4.3485	3.8293	3.7643	2.5262	3.0429	4.6249
H8	2.1808	3.4681	1.0947	2.7877	4.6565	2.5019	1.7707		1.7700	3.7698	3.2056	2.5496	3.7425	3.7488	4.8843
H9	2.1817	2.7845	1.0971	2.7886	4.1518	3.0764	1.7729	1.7700		3.8226	2.6435	3.0743	3.1480	2.5486	4.3496
H10	2.1931	2.8383	3.4947	1.0963	2.7377	2.4726	4.3485	3.7698	3.8226		1.7810	1.7611	3.8137	3.2520	2.2248
H11	2.1826	2.7705	2.8311	1.0979	3.3230	3.0712	3.8293	3.2056	2.6435	1.7810		1.7699	3.7902	2.5994	2.8989
H12	2.1796	3.4882	2.7443	1.0947	4.0198	2.5294	3.7643	2.5496	3.0743	1.7611	1.7699		4.3231	3.7880	3.7461
H13	2.1698	1.0923	2.7484	3.4819	2.0256	2.4557	2.5262	3.7425	3.1480	3.8137	3.7902	4.3231		1.7782	2.8556
H14	2.1670	1.1021	2.7258	2.8110	2.1112	3.0539	3.0429	3.7488	2.5486	3.2520	2.5994	3.7880	1.7782		2.3783
H15	2.7419	2.0127	4.1376	2.7075	0.9762	3.0887	4.6249	4.8843	4.3496	2.2248	2.8989	3.7461	2.8556	2.3783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.345	C1	C2	H13	110.302
C1	C2	H14	109.511	C1	C3	H7	111.405
C1	C3	H8	110.951	C1	C3	H9	110.872
C1	C4	H10	111.818	C1	C4	H11	110.877
C1	C4	H12	110.825	C2	C1	C3	109.443
C2	C1	C4	111.315	C2	C1	H6	107.495
C2	O5	H15	110.336	C3	C1	C4	111.140
C3	C1	H6	108.940	C4	C1	H6	108.405
O5	C2	H13	104.559	O5	C2	H14	110.670
H7	C3	H8	107.861	H7	C3	H9	107.888
H8	C3	H9	107.709	H10	C4	H11	108.517
H10	C4	H12	106.986	H11	C4	H12	107.640
H13	C2	H14	108.256

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

using model chemistry: B1B95/LANL2DZ

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	-0.082
2	C	-0.276
3	C	-0.660
4	C	-0.682
5	O	-0.494
6	H	0.220
7	H	0.209
8	H	0.212
9	H	0.196
10	H	0.204
11	H	0.198
12	H	0.220
13	H	0.216
14	H	0.170
15	H	0.348

	x	y	z	Total
	1.758	0.908	0.972	2.204
CHELPG
AIM
ESP

	x	y	z
x	7.144	-0.233	0.051
y	-0.233	7.045	0.085
z	0.051	0.085	6.018

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/LANL2DZ

States and conformations

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