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	hartrees
Energy at 0K	-233.541827
Energy at 298.15K	-233.553094
Nuclear repulsion energy	192.201279

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3719	3520	7.36
2	A	3156	2988	46.77
3	A	3155	2986	48.36
4	A	3151	2983	18.14
5	A	3143	2975	38.34
6	A	3138	2971	18.20
7	A	3072	2908	23.70
8	A	3061	2897	20.72
9	A	3055	2892	30.41
10	A	3022	2860	46.90
11	A	1565	1481	19.30
12	A	1555	1472	7.84
13	A	1550	1467	0.63
14	A	1545	1462	6.09
15	A	1537	1455	0.85
16	A	1471	1392	12.43
17	A	1449	1372	14.29
18	A	1430	1353	7.68
19	A	1415	1339	2.92
20	A	1391	1317	12.57
21	A	1361	1288	0.25
22	A	1274	1206	12.52
23	A	1235	1169	1.86
24	A	1186	1123	4.43
25	A	1134	1073	10.11
26	A	1054	997	100.32
27	A	1003	949	0.68
28	A	972	920	20.59
29	A	961	909	2.60
30	A	924	875	12.64
31	A	836	791	10.61
32	A	492	466	7.26
33	A	430	407	2.64
34	A	365	345	14.25
35	A	308	292	137.01
36	A	261	247	3.26
37	A	245	231	39.16
38	A	221	209	0.39
39	A	119	113	5.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.454	0.004	-0.346
C2	-0.766	-0.709	0.243
C3	1.732	-0.756	0.025
C4	0.524	1.466	0.107
O5	-2.023	-0.119	-0.159
H6	0.336	-0.013	-1.438
H7	1.693	-1.794	-0.321
H8	2.611	-0.285	-0.424
H9	1.879	-0.767	1.111
H10	-0.364	2.025	-0.206
H11	0.611	1.533	1.199
H12	1.393	1.969	-0.327
H13	-0.811	-1.738	-0.120
H14	-0.681	-0.742	1.340
H15	-2.148	0.739	0.281

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5305	1.5321	1.5321	2.4866	1.0982	2.1840	2.1777	2.1796	2.1843	2.1796	2.1781	2.1643	2.1655	2.7755
C2	1.5305		2.5070	2.5320	1.4458	2.1270	2.7461	3.4678	2.7840	2.7993	2.7992	3.4867	1.0916	1.1010	2.0024
C3	1.5321	2.5070		2.5296	3.8123	2.1538	1.0950	1.0940	1.0965	3.4890	2.8058	2.7678	2.7294	2.7480	4.1654
C4	1.5321	2.5320	2.5296		3.0115	2.1468	3.4893	2.7750	2.7983	1.0949	1.0972	1.0941	3.4778	2.8014	2.7747
O5	2.4866	1.4458	3.8123	3.0115		2.6853	4.0792	4.6441	4.1542	2.7112	3.3927	4.0072	2.0221	2.1064	0.9727
H6	1.0982	2.1270	2.1538	2.1468	2.6853		2.5026	2.5052	3.0739	2.4816	3.0689	2.5059	2.4552	3.0472	3.1130
H7	2.1840	2.7461	1.0950	3.4893	4.0792	2.5026		1.7693	1.7718	4.3389	3.8145	3.7747	2.5131	3.0828	4.6405
H8	2.1777	3.4678	1.0940	2.7750	4.6441	2.5052	1.7693		1.7683	3.7720	3.1526	2.5631	3.7300	3.7630	4.9186
H9	2.1796	2.7840	1.0965	2.7983	4.1542	3.0739	1.7718	1.7683		3.8158	2.6283	3.1290	3.1134	2.5703	4.3789
H10	2.1843	2.7993	3.4890	1.0949	2.7112	2.4816	4.3389	3.7720	3.8158		1.7791	1.7621	3.7897	3.1854	2.2525
H11	2.1796	2.7992	2.8058	1.0972	3.3927	3.0689	3.8145	3.1526	2.6283	1.7791		1.7691	3.8024	2.6203	3.0141
H12	2.1781	3.4867	2.7678	1.0941	4.0072	2.5059	3.7747	2.5631	3.1290	1.7621	1.7691		4.3174	3.7990	3.7979
H13	2.1643	1.0916	2.7294	3.4778	2.0221	2.4552	2.5131	3.7300	3.1134	3.7897	3.8024	4.3174		1.7720	2.8428
H14	2.1655	1.1010	2.7480	2.8014	2.1064	3.0472	3.0828	3.7630	2.5703	3.1854	2.6203	3.7990	1.7720		2.3384
H15	2.7755	2.0024	4.1654	2.7747	0.9727	3.1130	4.6405	4.9186	4.3789	2.2525	3.0141	3.7979	2.8428	2.3384

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.302	C1	C2	H13	110.129
C1	C2	H14	109.670	C1	C3	H7	111.384
C1	C3	H8	110.942	C1	C3	H9	110.942
C1	C4	H10	111.418	C1	C4	H11	110.901
C1	C4	H12	110.967	C2	C1	C3	109.888
C2	C1	C4	111.537	C2	C1	H6	106.875
C2	O5	H15	110.248	C3	C1	C4	111.288
C3	C1	H6	108.822	C4	C1	H6	108.282
O5	C2	H13	104.811	O5	C2	H14	110.871
H7	C3	H8	107.859	H7	C3	H9	107.898
H8	C3	H9	107.660	H10	C4	H11	108.503
H10	C4	H12	107.221	H11	C4	H12	107.670
H13	C2	H14	107.832

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

using model chemistry: mPW1PW91/6-31G

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	-0.169
2	C	-0.063
3	C	-0.485
4	C	-0.494
5	O	-0.632
6	H	0.178
7	H	0.164
8	H	0.166
9	H	0.158
10	H	0.154
11	H	0.156
12	H	0.171
13	H	0.181
14	H	0.142
15	H	0.373

	x	y	z	Total
	1.486	0.866	1.100	2.041
CHELPG
AIM
ESP

	x	y	z
x	7.145	-0.257	0.035
y	-0.257	7.050	0.099
z	0.035	0.099	6.166

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: mPW1PW91/6-31G

States and conformations

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