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	hartrees
Energy at 0K	-233.578409
Energy at 298.15K	-233.589621
Nuclear repulsion energy	192.847652

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3797	3632	13.43
2	A	3131	2995	44.33
3	A	3127	2992	19.15
4	A	3120	2985	60.35
5	A	3114	2979	23.06
6	A	3103	2969	29.16
7	A	3051	2918	34.69
8	A	3047	2915	10.14
9	A	3041	2909	26.56
10	A	2984	2854	56.32
11	A	1542	1475	13.39
12	A	1531	1465	5.39
13	A	1526	1459	0.27
14	A	1519	1453	5.07
15	A	1512	1447	0.64
16	A	1447	1385	22.27
17	A	1430	1368	8.96
18	A	1425	1363	19.86
19	A	1406	1345	2.78
20	A	1381	1322	4.47
21	A	1336	1278	1.09
22	A	1258	1204	14.36
23	A	1207	1155	1.02
24	A	1169	1119	1.57
25	A	1129	1080	0.80
26	A	1099	1052	129.19
27	A	979	936	0.12
28	A	957	916	5.99
29	A	936	896	0.53
30	A	907	868	9.10
31	A	824	789	6.98
32	A	491	470	7.75
33	A	418	400	3.33
34	A	358	342	16.44
35	A	315	302	101.60
36	A	261	250	2.72
37	A	247	236	22.37
38	A	222	213	0.57
39	A	120	115	3.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.452	0.004	-0.346
C2	-0.781	-0.698	0.233
C3	1.719	-0.766	0.030
C4	0.532	1.463	0.105
O5	-2.012	-0.114	-0.155
H6	0.341	-0.011	-1.440
H7	1.674	-1.806	-0.316
H8	2.608	-0.304	-0.414
H9	1.864	-0.783	1.118
H10	-0.348	2.034	-0.215
H11	0.611	1.536	1.199
H12	1.410	1.961	-0.322
H13	-0.820	-1.731	-0.131
H14	-0.692	-0.746	1.333
H15	-2.084	0.739	0.296

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5323	1.5295	1.5296	2.4736	1.0995	2.1841	2.1797	2.1808	2.1857	2.1816	2.1797	2.1619	2.1660	2.7166
C2	1.5323		2.5090	2.5325	1.4166	2.1289	2.7492	3.4729	2.7900	2.8023	2.8040	3.4904	1.0959	1.1048	1.9407
C3	1.5295	2.5090		2.5262	3.7916	2.1511	1.0967	1.0959	1.0980	3.4884	2.8092	2.7671	2.7209	2.7410	4.0980
C4	1.5296	2.5325	2.5262		3.0043	2.1437	3.4881	2.7755	2.8004	1.0967	1.0989	1.0959	3.4769	2.8090	2.7212
O5	2.4736	1.4166	3.7916	3.0043		2.6835	4.0593	4.6313	4.1334	2.7173	3.3811	4.0053	2.0094	2.0868	0.9666
H6	1.0995	2.1289	2.1511	2.1437	2.6835		2.5022	2.5055	3.0751	2.4811	3.0703	2.5060	2.4544	3.0498	3.0750
H7	2.1841	2.7492	1.0967	3.4881	4.0593	2.5022		1.7705	1.7719	4.3407	3.8200	3.7762	2.5026	3.0734	4.5797
H8	2.1797	3.4729	1.0959	2.7755	4.6313	2.5055	1.7705		1.7692	3.7744	3.1584	2.5648	3.7242	3.7606	4.8587
H9	2.1808	2.7900	1.0980	2.8004	4.1334	3.0751	1.7719	1.7692		3.8210	2.6366	3.1320	3.1082	2.5652	4.3096
H10	2.1857	2.8023	3.4884	1.0967	2.7173	2.4811	4.3407	3.7744	3.8210		1.7792	1.7626	3.7956	3.2007	2.2251
H11	2.1816	2.8040	2.8092	1.0989	3.3811	3.0703	3.8200	3.1584	2.6366	1.7792		1.7696	3.8067	2.6318	2.9520
H12	2.1797	3.4904	2.7671	1.0959	4.0053	2.5060	3.7762	2.5648	3.1320	1.7626	1.7696		4.3181	3.8068	3.7527
H13	2.1619	1.0959	2.7209	3.4769	2.0094	2.4544	2.5026	3.7242	3.1082	3.7956	3.8067	4.3181		1.7691	2.8071
H14	2.1660	1.1048	2.7410	2.8090	2.0868	3.0498	3.0734	3.7606	2.5652	3.2007	2.6318	3.8068	1.7691		2.2844
H15	2.7166	1.9407	4.0980	2.7212	0.9666	3.0750	4.5797	4.8587	4.3096	2.2251	2.9520	3.7527	2.8071	2.2844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.974	C1	C2	H13	109.577
C1	C2	H14	109.375	C1	C3	H7	111.477
C1	C3	H8	111.173	C1	C3	H9	111.132
C1	C4	H10	111.598	C1	C4	H11	111.133
C1	C4	H12	111.168	C2	C1	C3	110.061
C2	C1	C4	111.602	C2	C1	H6	106.831
C2	O5	H15	107.535	C3	C1	C4	111.341
C3	C1	H6	108.710	C4	C1	H6	108.131
O5	C2	H13	105.504	O5	C2	H14	111.112
H7	C3	H8	107.706	H7	C3	H9	107.672
H8	C3	H9	107.493	H10	C4	H11	108.263
H10	C4	H12	107.012	H11	C4	H12	107.468
H13	C2	H14	107.004

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

using model chemistry: B3PW91/6-31G*

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	C	-0.134
2	C	-0.071
3	C	-0.513
4	C	-0.524
5	O	-0.627
6	H	0.167
7	H	0.168
8	H	0.170
9	H	0.163
10	H	0.160
11	H	0.160
12	H	0.175
13	H	0.167
14	H	0.134
15	H	0.405

	x	y	z	Total
	1.167	0.788	0.863	1.651
CHELPG
AIM
ESP

	x	y	z
x	7.309	-0.183	-0.000
y	-0.183	7.234	0.068
z	-0.000	0.068	6.324

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/6-31G*

States and conformations

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