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	hartrees
Energy at 0K	-233.765497
Energy at 298.15K	-233.776557
HF Energy	-233.765497
Nuclear repulsion energy	192.778034

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3790	3670	15.41
2	A	3087	2989	47.45
3	A	3083	2985	38.78
4	A	3078	2980	57.67
5	A	3071	2973	26.63
6	A	3067	2970	24.03
7	A	3017	2922	35.90
8	A	3013	2917	11.96
9	A	3008	2913	27.00
10	A	2961	2867	49.37
11	A	1524	1475	11.46
12	A	1514	1466	4.18
13	A	1508	1461	0.49
14	A	1503	1456	3.07
15	A	1497	1449	0.52
16	A	1427	1382	16.15
17	A	1406	1362	14.53
18	A	1402	1358	7.96
19	A	1381	1337	2.05
20	A	1363	1320	6.79
21	A	1320	1278	0.40
22	A	1241	1202	12.08
23	A	1192	1154	0.88
24	A	1151	1115	3.49
25	A	1104	1069	6.99
26	A	1050	1017	119.79
27	A	963	933	0.39
28	A	938	908	7.81
29	A	920	890	0.13
30	A	891	863	6.82
31	A	808	782	5.63
32	A	477	462	5.51
33	A	397	385	1.28
34	A	336	325	1.46
35	A	270	261	74.11
36	A	246	238	1.32
37	A	231	224	43.71
38	A	213	206	0.19
39	A	116	113	2.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.451	0.004	-0.347
C2	-0.781	-0.692	0.241
C3	1.719	-0.770	0.027
C4	0.540	1.464	0.105
O5	-2.014	-0.113	-0.162
H6	0.338	-0.013	-1.436
H7	1.665	-1.808	-0.313
H8	2.603	-0.315	-0.423
H9	1.866	-0.780	1.112
H10	-0.340	2.033	-0.204
H11	0.628	1.531	1.195
H12	1.415	1.954	-0.329
H13	-0.813	-1.727	-0.108
H14	-0.695	-0.720	1.338
H15	-2.134	0.718	0.305

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5325	1.5317	1.5311	2.4754	1.0953	2.1815	2.1768	2.1778	2.1828	2.1774	2.1752	2.1568	2.1625	2.7609
C2	1.5325		2.5098	2.5325	1.4211	2.1275	2.7451	3.4693	2.7875	2.7967	2.7998	3.4855	1.0925	1.1002	1.9562
C3	1.5317	2.5098		2.5273	3.7952	2.1503	1.0933	1.0923	1.0943	3.4861	2.8017	2.7644	2.7095	2.7469	4.1403
C4	1.5311	2.5325	2.5273		3.0145	2.1443	3.4853	2.7749	2.7938	1.0931	1.0952	1.0924	3.4727	2.7957	2.7841
O5	2.4754	1.4211	3.7952	3.0145		2.6768	4.0540	4.6294	4.1380	2.7230	3.3958	4.0078	2.0127	2.0877	0.9617
H6	1.0953	2.1275	2.1503	2.1443	2.6768		2.4999	2.5001	3.0685	2.4823	3.0644	2.5010	2.4552	3.0432	3.1109
H7	2.1815	2.7451	1.0933	3.4853	4.0540	2.4999		1.7668	1.7680	4.3347	3.8077	3.7705	2.4878	3.0786	4.6048
H8	2.1768	3.4693	1.0923	2.7749	4.6294	2.5001	1.7668		1.7655	3.7715	3.1508	2.5631	3.7098	3.7609	4.9036
H9	2.1778	2.7875	1.0943	2.7938	4.1380	3.0685	1.7680	1.7655		3.8094	2.6229	3.1230	3.0915	2.5714	4.3473
H10	2.1828	2.7967	3.4861	1.0931	2.7230	2.4823	4.3347	3.7715	3.8094		1.7742	1.7609	3.7913	3.1759	2.2825
H11	2.1774	2.7998	2.8017	1.0952	3.3958	3.0644	3.8077	3.1508	2.6229	1.7742		1.7660	3.7934	2.6155	3.0144
H12	2.1752	3.4855	2.7644	1.0924	4.0078	2.5010	3.7705	2.5631	3.1230	1.7609	1.7660		4.3084	3.7921	3.8115
H13	2.1568	1.0925	2.7095	3.4727	2.0127	2.4552	2.4878	3.7098	3.0915	3.7913	3.7934	4.3084		1.7653	2.8104
H14	2.1625	1.1002	2.7469	2.7957	2.0877	3.0432	3.0786	3.7609	2.5714	3.1759	2.6155	3.7921	1.7653		2.2822
H15	2.7609	1.9562	4.1403	2.7841	0.9617	3.1109	4.6048	4.9036	4.3473	2.2825	3.0144	3.8115	2.8104	2.2822

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.828	C1	C2	H13	109.348
C1	C2	H14	109.348	C1	C3	H7	111.318
C1	C3	H8	110.999	C1	C3	H9	110.963
C1	C4	H10	111.476	C1	C4	H11	110.918
C1	C4	H12	110.911	C2	C1	C3	109.983
C2	C1	C4	111.508	C2	C1	H6	106.931
C2	O5	H15	108.840	C3	C1	C4	111.213
C3	C1	H6	108.741	C4	C1	H6	108.317
O5	C2	H13	105.656	O5	C2	H14	111.157
H7	C3	H8	107.877	H7	C3	H9	107.841
H8	C3	H9	107.686	H10	C4	H11	108.345
H10	C4	H12	107.364	H11	C4	H12	107.664
H13	C2	H14	107.234

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

using model chemistry: TPSSh/cc-pVTZ

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	-0.016
2	C	0.075
3	C	-0.224
4	C	-0.233
5	O	-0.355
6	H	0.059
7	H	0.069
8	H	0.070
9	H	0.061
10	H	0.060
11	H	0.065
12	H	0.073
13	H	0.067
14	H	0.028
15	H	0.200

	x	y	z	Total
	1.180	0.717	0.727	1.560
CHELPG
AIM
ESP

	x	y	z
x	8.650	-0.197	-0.014
y	-0.197	8.450	0.012
z	-0.014	0.012	7.257

<r²>	145.415
(<r²>)^1/2	12.059

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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