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	hartrees
Energy at 0K	-233.622501
Energy at 298.15K	-233.633745
Nuclear repulsion energy	193.350822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3901	3712	17.48
2	A	3150	2998	38.48
3	A	3147	2994	17.84
4	A	3139	2986	54.61
5	A	3133	2981	20.20
6	A	3114	2963	31.49
7	A	3068	2919	25.23
8	A	3061	2912	15.34
9	A	3055	2906	26.18
10	A	2998	2853	54.55
11	A	1533	1458	13.00
12	A	1522	1448	5.25
13	A	1517	1444	0.27
14	A	1510	1436	5.14
15	A	1503	1430	0.58
16	A	1441	1371	23.57
17	A	1425	1356	2.88
18	A	1418	1350	22.30
19	A	1404	1336	4.42
20	A	1377	1310	3.77
21	A	1333	1268	0.98
22	A	1257	1196	13.20
23	A	1208	1150	0.78
24	A	1172	1115	0.81
25	A	1133	1078	2.21
26	A	1108	1055	132.07
27	A	980	932	0.14
28	A	960	913	5.47
29	A	934	889	0.78
30	A	907	863	9.43
31	A	829	789	6.90
32	A	495	471	7.18
33	A	419	399	2.53
34	A	358	341	14.02
35	A	312	297	97.02
36	A	262	249	3.06
37	A	248	236	28.56
38	A	224	213	0.79
39	A	122	116	3.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.451	0.005	-0.347
C2	-0.777	-0.700	0.229
C3	1.717	-0.759	0.031
C4	0.524	1.461	0.104
O5	-2.004	-0.115	-0.153
H6	0.343	-0.010	-1.439
H7	1.678	-1.797	-0.313
H8	2.605	-0.296	-0.408
H9	1.858	-0.775	1.118
H10	-0.358	2.024	-0.215
H11	0.601	1.532	1.196
H12	1.397	1.964	-0.320
H13	-0.812	-1.731	-0.136
H14	-0.684	-0.753	1.327
H15	-2.084	0.725	0.308

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5292	1.5262	1.5265	2.4659	1.0974	2.1795	2.1753	2.1751	2.1799	2.1763	2.1755	2.1570	2.1597	2.7157
C2	1.5292		2.5029	2.5256	1.4124	2.1250	2.7427	3.4651	2.7816	2.7924	2.7958	3.4821	1.0941	1.1026	1.9351
C3	1.5262	2.5029		2.5217	3.7813	2.1474	1.0940	1.0931	1.0955	3.4807	2.8022	2.7642	2.7146	2.7283	4.0899
C4	1.5265	2.5256	2.5217		2.9896	2.1397	3.4813	2.7717	2.7938	1.0939	1.0963	1.0932	3.4685	2.8022	2.7171
O5	2.4659	1.4124	3.7813	2.9896		2.6787	4.0511	4.6195	4.1188	2.6997	3.3639	3.9890	2.0087	2.0832	0.9607
H6	1.0974	2.1250	2.1474	2.1397	2.6787		2.4982	2.5020	3.0685	2.4755	3.0637	2.5016	2.4483	3.0425	3.0795
H7	2.1795	2.7427	1.0940	3.4813	4.0511	2.4982		1.7663	1.7676	4.3306	3.8103	3.7711	2.4967	3.0589	4.5709
H8	2.1753	3.4651	1.0931	2.7717	4.6195	2.5020	1.7663		1.7648	3.7684	3.1514	2.5644	3.7156	3.7461	4.8517
H9	2.1751	2.7816	1.0955	2.7938	4.1188	3.0685	1.7676	1.7648		3.8107	2.6283	3.1272	3.1005	2.5503	4.2942
H10	2.1799	2.7924	3.4807	1.0939	2.6997	2.4755	4.3306	3.7684	3.8107		1.7755	1.7587	3.7836	3.1931	2.2231
H11	2.1763	2.7958	2.8022	1.0963	3.3639	3.0637	3.8103	3.1514	2.6283	1.7755		1.7654	3.7971	2.6244	2.9407
H12	2.1755	3.4821	2.7642	1.0932	3.9890	2.5016	3.7711	2.5644	3.1272	1.7587	1.7654		4.3085	3.7973	3.7475
H13	2.1570	1.0941	2.7146	3.4685	2.0087	2.4483	2.4967	3.7156	3.1005	3.7836	3.7971	4.3085		1.7646	2.8010
H14	2.1597	1.1026	2.7283	2.8022	2.0832	3.0425	3.0589	3.7461	2.5503	3.1931	2.6244	3.7973	1.7646		2.2760
H15	2.7157	1.9351	4.0899	2.7171	0.9607	3.0795	4.5709	4.8517	4.2942	2.2231	2.9407	3.7475	2.8010	2.2760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.865	C1	C2	H13	109.502
C1	C2	H14	109.215	C1	C3	H7	111.500
C1	C3	H8	111.220	C1	C3	H9	111.063
C1	C4	H10	111.516	C1	C4	H11	111.084
C1	C4	H12	111.216	C2	C1	C3	110.009
C2	C1	C4	111.490	C2	C1	H6	106.854
C2	O5	H15	107.736	C3	C1	C4	111.397
C3	C1	H6	108.772	C4	C1	H6	108.159
O5	C2	H13	105.831	O5	C2	H14	111.257
H7	C3	H8	107.720	H7	C3	H9	107.666
H8	C3	H9	107.483	H10	C4	H11	108.310
H10	C4	H12	107.051	H11	C4	H12	107.472
H13	C2	H14	106.887

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	-0.137
2	C	0.023
3	C	-0.392
4	C	-0.401
5	O	-0.557
6	H	0.137
7	H	0.131
8	H	0.133
9	H	0.127
10	H	0.123
11	H	0.125
12	H	0.137
13	H	0.131
14	H	0.100
15	H	0.320

	x	y	z	Total
	1.147	0.762	0.874	1.631
CHELPG
AIM
ESP

	x	y	z
x	7.360	-0.186	-0.006
y	-0.186	7.285	0.069
z	-0.006	0.069	6.367

<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-)