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	hartrees
Energy at 0K	-233.600172
Energy at 298.15K	-233.611397
Nuclear repulsion energy	191.229037

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3645	3506	4.91
2	A	3122	3003	54.01
3	A	3119	3000	56.74
4	A	3114	2995	10.11
5	A	3106	2988	51.45
6	A	3101	2983	18.97
7	A	3039	2924	36.49
8	A	3034	2919	11.48
9	A	3029	2914	30.21
10	A	2993	2879	45.94
11	A	1559	1499	15.13
12	A	1549	1490	5.94
13	A	1544	1485	0.39
14	A	1539	1481	5.09
15	A	1532	1474	0.81
16	A	1466	1411	9.29
17	A	1445	1391	9.20
18	A	1422	1368	8.24
19	A	1407	1353	4.39
20	A	1380	1328	12.74
21	A	1355	1303	0.40
22	A	1265	1217	12.44
23	A	1221	1175	2.45
24	A	1171	1127	6.54
25	A	1119	1076	12.71
26	A	1023	984	79.46
27	A	991	953	4.65
28	A	964	927	14.38
29	A	947	911	18.11
30	A	918	883	7.79
31	A	819	788	9.56
32	A	485	467	6.61
33	A	430	413	2.25
34	A	363	349	10.37
35	A	303	292	136.42
36	A	262	252	2.46
37	A	244	234	34.83
38	A	220	211	0.10
39	A	119	114	5.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.456	0.004	-0.345
C2	-0.771	-0.709	0.250
C3	1.739	-0.765	0.022
C4	0.534	1.474	0.108
O5	-2.038	-0.120	-0.163
H6	0.334	-0.013	-1.438
H7	1.696	-1.804	-0.325
H8	2.619	-0.295	-0.432
H9	1.893	-0.779	1.109
H10	-0.358	2.034	-0.195
H11	0.633	1.543	1.201
H12	1.401	1.975	-0.337
H13	-0.818	-1.741	-0.108
H14	-0.691	-0.734	1.349
H15	-2.158	0.750	0.266

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5380	1.5404	1.5402	2.5030	1.0996	2.1925	2.1861	2.1891	2.1926	2.1888	2.1866	2.1725	2.1751	2.7858
C2	1.5380		2.5210	2.5468	1.4569	2.1339	2.7594	3.4827	2.7997	2.8095	2.8189	3.5022	1.0932	1.1026	2.0134
C3	1.5404	2.5210		2.5435	3.8361	2.1606	1.0968	1.0958	1.0983	3.5043	2.8180	2.7841	2.7400	2.7699	4.1884
C4	1.5402	2.5468	2.5435		3.0377	2.1542	3.5045	2.7873	2.8143	1.0967	1.0990	1.0959	3.4937	2.8139	2.7919
O5	2.5030	1.4569	3.8361	3.0377		2.6952	4.0991	4.6682	4.1836	2.7318	3.4290	4.0305	2.0294	2.1158	0.9777
H6	1.0996	2.1339	2.1606	2.1542	2.6952		2.5096	2.5124	3.0824	2.4930	3.0778	2.5107	2.4655	3.0563	3.1141
H7	2.1925	2.7594	1.0968	3.5045	4.0991	2.5096		1.7723	1.7744	4.3553	3.8295	3.7911	2.5236	3.1062	4.6611
H8	2.1861	3.4827	1.0958	2.7873	4.6682	2.5124	1.7723		1.7711	3.7879	3.1611	2.5788	3.7426	3.7853	4.9399
H9	2.1891	2.7997	1.0983	2.8143	4.1836	3.0824	1.7744	1.7711		3.8316	2.6435	3.1493	3.1233	2.5960	4.4110
H10	2.1926	2.8095	3.5043	1.0967	2.7318	2.4930	4.3553	3.7879	3.8316		1.7810	1.7655	3.8038	3.1880	2.2584
H11	2.1888	2.8189	2.8180	1.0990	3.4290	3.0778	3.8295	3.1611	2.6435	1.7810		1.7721	3.8212	2.6390	3.0479
H12	2.1866	3.5022	2.7841	1.0959	4.0305	2.5107	3.7911	2.5788	3.1493	1.7655	1.7721		4.3339	3.8164	3.8116
H13	2.1725	1.0932	2.7400	3.4937	2.0294	2.4655	2.5236	3.7426	3.1233	3.8038	3.8212	4.3339		1.7757	2.8533
H14	2.1751	1.1026	2.7699	2.8139	2.1158	3.0563	3.1062	3.7853	2.5960	3.1880	2.6390	3.8164	1.7757		2.3511
H15	2.7858	2.0134	4.1884	2.7919	0.9777	3.1141	4.6611	4.9399	4.4110	2.2584	3.0479	3.8116	2.8533	2.3511

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.363	C1	C2	H13	110.167
C1	C2	H14	109.825	C1	C3	H7	111.369
C1	C3	H8	110.924	C1	C3	H9	111.011
C1	C4	H10	111.400	C1	C4	H11	110.955
C1	C4	H12	110.968	C2	C1	C3	109.960
C2	C1	C4	111.658	C2	C1	H6	106.827
C2	O5	H15	110.016	C3	C1	C4	111.312
C3	C1	H6	108.703	C4	C1	H6	108.219
O5	C2	H13	104.558	O5	C2	H14	110.754
H7	C3	H8	107.864	H7	C3	H9	107.868
H8	C3	H9	107.645	H10	C4	H11	108.413
H10	C4	H12	107.264	H11	C4	H12	107.679
H13	C2	H14	107.935

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

using model chemistry: B3LYP/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	-0.096
2	C	-0.020
3	C	-0.408
4	C	-0.415
5	O	-0.611
6	H	0.139
7	H	0.134
8	H	0.136
9	H	0.130
10	H	0.124
11	H	0.128
12	H	0.140
13	H	0.150
14	H	0.114
15	H	0.355

	x	y	z	Total
	1.472	0.864	1.062	2.011
CHELPG
AIM
ESP

	x	y	z
x	7.247	-0.266	0.034
y	-0.266	7.135	0.103
z	0.034	0.103	6.193

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/6-31G

States and conformations

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