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	hartrees
Energy at 0K	-232.256839
Energy at 298.15K	-232.268178
Nuclear repulsion energy	192.690105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3543	3390	1.84
2	A	3141	3005	38.81
3	A	3138	3002	9.74
4	A	3133	2997	59.66
5	A	3124	2988	24.05
6	A	3121	2986	6.28
7	A	3086	2953	4.30
8	A	3055	2923	17.25
9	A	3050	2918	20.78
10	A	2992	2863	49.43
11	A	1581	1512	18.24
12	A	1563	1495	8.03
13	A	1555	1487	7.25
14	A	1550	1483	2.21
15	A	1542	1475	0.79
16	A	1459	1395	12.23
17	A	1438	1375	19.97
18	A	1410	1349	7.47
19	A	1405	1344	2.41
20	A	1394	1334	16.42
21	A	1346	1287	0.52
22	A	1277	1221	12.53
23	A	1218	1165	3.59
24	A	1169	1118	5.32
25	A	1126	1078	4.38
26	A	1040	995	79.95
27	A	994	951	2.43
28	A	961	920	8.52
29	A	955	913	10.76
30	A	915	875	14.72
31	A	824	789	9.39
32	A	481	460	16.55
33	A	434	416	77.59
34	A	415	397	2.79
35	A	331	317	15.66
36	A	260	249	9.40
37	A	245	234	49.40
38	A	230	220	0.42
39	A	115	110	8.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.462	0.003	-0.372
C2	-0.740	-0.746	0.214
C3	1.756	-0.701	0.046
C4	0.452	1.460	0.104
O5	-2.007	-0.131	-0.141
H6	0.364	-0.013	-1.464
H7	1.763	-1.744	-0.290
H8	2.629	-0.198	-0.378
H9	1.853	-0.691	1.138
H10	-0.472	1.955	-0.214
H11	0.524	1.500	1.198
H12	1.295	2.017	-0.315
H13	-0.782	-1.757	-0.196
H14	-0.606	-0.823	1.305
H15	-2.085	0.702	0.388

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5324	1.5319	1.5329	2.4832	1.0957	2.1800	2.1765	2.1678	2.1687	2.1707	2.1801	2.1628	2.1538	2.7475
C2	1.5324		2.5013	2.5095	1.4526	2.1381	2.7409	3.4638	2.7527	2.7471	2.7585	3.4715	1.0925	1.1022	1.9835
C3	1.5319	2.5013		2.5252	3.8103	2.1657	1.0951	1.0939	1.0962	3.4761	2.7736	2.7811	2.7589	2.6791	4.1028
C4	1.5329	2.5095	2.5252		2.9392	2.1531	3.4842	2.7786	2.7675	1.0946	1.0971	1.0937	3.4591	2.7886	2.6624
O5	2.4832	1.4526	3.8103	2.9392		2.7179	4.1030	4.6425	4.1046	2.5912	3.2956	3.9429	2.0370	2.1295	0.9898
H6	1.0957	2.1381	2.1657	2.1531	2.7179		2.5160	2.5180	3.0733	2.4761	3.0661	2.5112	2.4425	3.0441	3.1521
H7	2.1800	2.7409	1.0951	3.4842	4.1030	2.5160		1.7744	1.7763	4.3216	3.7781	3.7901	2.5463	3.0005	4.6090
H8	2.1765	3.4638	1.0939	2.7786	4.6425	2.5180	1.7744		1.7734	3.7777	3.1305	2.5865	3.7548	3.7000	4.8592
H9	2.1678	2.7527	1.0962	2.7675	4.1046	3.0733	1.7763	1.7734		3.7722	2.5636	3.1236	3.1395	2.4679	4.2433
H10	2.1687	2.7471	3.4761	1.0946	2.5912	2.4761	4.3216	3.7777	3.7722		1.7863	1.7700	3.7252	3.1692	2.1292
H11	2.1707	2.7585	2.7736	1.0971	3.2956	3.0661	3.7781	3.1305	2.5636	1.7863		1.7750	3.7763	2.5860	2.8456
H12	2.1801	3.4715	2.7811	1.0937	3.9429	2.5112	3.7901	2.5865	3.1236	1.7700	1.7750		4.3097	3.7823	3.6935
H13	2.1628	1.0925	2.7589	3.4591	2.0370	2.4425	2.5463	3.7548	3.1395	3.7252	3.7763	4.3097		1.7767	2.8437
H14	2.1538	1.1022	2.6791	2.7886	2.1295	3.0441	3.0005	3.7000	2.4679	3.1692	2.5860	3.7823	1.7767		2.3140
H15	2.7475	1.9835	4.1028	2.6624	0.9898	3.1521	4.6090	4.8592	4.2433	2.1292	2.8456	3.6935	2.8437	2.3140

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	112.556	C1	C2	H13	109.831
C1	C2	H14	108.566	C1	C3	H7	111.075
C1	C3	H8	110.867	C1	C3	H9	110.041
C1	C4	H10	110.142	C1	C4	H11	110.151
C1	C4	H12	111.097	C2	C1	C3	109.427
C2	C1	C4	109.904	C2	C1	H6	107.726
C2	O5	H15	107.075	C3	C1	C4	110.961
C3	C1	H6	109.908	C4	C1	H6	108.853
O5	C2	H13	105.455	O5	C2	H14	112.198
H7	C3	H8	108.307	H7	C3	H9	108.314
H8	C3	H9	108.143	H10	C4	H11	109.181
H10	C4	H12	107.972	H11	C4	H12	108.235
H13	C2	H14	108.106

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

using model chemistry: B1B95/3-21G

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	-0.327
2	C	-0.137
3	C	-0.582
4	C	-0.588
5	O	-0.560
6	H	0.228
7	H	0.205
8	H	0.210
9	H	0.199
10	H	0.196
11	H	0.195
12	H	0.213
13	H	0.223
14	H	0.178
15	H	0.346

	x	y	z	Total
	1.268	0.718	1.039	1.790
CHELPG
AIM
ESP

	x	y	z
x	6.832	-0.259	0.007
y	-0.259	6.792	0.135
z	0.007	0.135	5.878

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/3-21G

States and conformations

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