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	hartrees
Energy at 0K	-232.307890
Energy at 298.15K	-232.319151
Nuclear repulsion energy	191.962849

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3538	3394	1.69
2	A	3128	3001	40.70
3	A	3124	2997	14.12
4	A	3121	2994	57.78
5	A	3112	2986	20.41
6	A	3108	2982	9.49
7	A	3072	2947	5.54
8	A	3045	2922	16.30
9	A	3040	2917	23.32
10	A	2983	2862	50.11
11	A	1577	1513	19.34
12	A	1563	1500	8.23
13	A	1555	1492	5.49
14	A	1551	1488	1.97
15	A	1542	1479	0.87
16	A	1460	1401	12.80
17	A	1437	1379	18.78
18	A	1413	1356	6.81
19	A	1408	1351	2.43
20	A	1396	1339	17.00
21	A	1347	1293	0.23
22	A	1278	1226	13.57
23	A	1218	1168	4.34
24	A	1169	1121	5.77
25	A	1123	1078	4.36
26	A	1036	993	77.88
27	A	993	953	3.07
28	A	964	925	10.78
29	A	949	910	10.67
30	A	916	879	14.05
31	A	820	786	9.22
32	A	480	460	5.65
33	A	425	408	5.39
34	A	376	360	40.96
35	A	325	312	52.07
36	A	260	250	4.32
37	A	240	230	62.69
38	A	232	223	0.54
39	A	114	110	8.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.461	0.004	-0.366
C2	-0.753	-0.732	0.225
C3	1.750	-0.726	0.040
C4	0.483	1.466	0.106
O5	-2.022	-0.126	-0.148
H6	0.356	-0.012	-1.459
H7	1.739	-1.768	-0.305
H8	2.629	-0.232	-0.391
H9	1.859	-0.725	1.133
H10	-0.432	1.983	-0.208
H11	0.566	1.514	1.201
H12	1.336	2.004	-0.325
H13	-0.792	-1.752	-0.172
H14	-0.627	-0.797	1.320
H15	-2.105	0.718	0.365

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5369	1.5362	1.5371	2.4955	1.0983	2.1853	2.1815	2.1761	2.1768	2.1786	2.1839	2.1655	2.1604	2.7614
C2	1.5369		2.5094	2.5247	1.4553	2.1409	2.7496	3.4734	2.7654	2.7675	2.7809	3.4857	1.0949	1.1044	1.9875
C3	1.5362	2.5094		2.5327	3.8241	2.1681	1.0974	1.0964	1.0984	3.4870	2.7866	2.7851	2.7498	2.7010	4.1290
C4	1.5371	2.5247	2.5327		2.9793	2.1567	3.4934	2.7813	2.7843	1.0968	1.0992	1.0962	3.4728	2.7981	2.7065
O5	2.4955	1.4553	3.8241	2.9793		2.7180	4.1067	4.6587	4.1311	2.6414	3.3472	3.9804	2.0387	2.1332	0.9909
H6	1.0983	2.1409	2.1681	2.1567	2.7180		2.5155	2.5214	3.0804	2.4832	3.0737	2.5123	2.4502	3.0509	3.1490
H7	2.1853	2.7496	1.0974	3.4934	4.1067	2.5155		1.7771	1.7798	4.3346	3.7960	3.7932	2.5349	3.0301	4.6260
H8	2.1815	3.4734	1.0964	2.7813	4.6587	2.5214	1.7771		1.7767	3.7829	3.1365	2.5839	3.7503	3.7215	4.8870
H9	2.1761	2.7654	1.0984	2.7843	4.1311	3.0804	1.7798	1.7767		3.7924	2.5867	3.1382	3.1286	2.4949	4.2881
H10	2.1768	2.7675	3.4870	1.0968	2.6414	2.4832	4.3346	3.7829	3.7924		1.7888	1.7722	3.7519	3.1776	2.1737
H11	2.1786	2.7809	2.7866	1.0992	3.3472	3.0737	3.7960	3.1365	2.5867	1.7888		1.7781	3.7935	2.6029	2.9091
H12	2.1839	3.4857	2.7851	1.0962	3.9804	2.5123	3.7932	2.5839	3.1382	1.7722	1.7781		4.3197	3.7953	3.7374
H13	2.1655	1.0949	2.7498	3.4728	2.0387	2.4502	2.5349	3.7503	3.1286	3.7519	3.7935	4.3197		1.7790	2.8477
H14	2.1604	1.1044	2.7010	2.7981	2.1332	3.0509	3.0301	3.7215	2.4949	3.1776	2.6029	3.7953	1.7790		2.3214
H15	2.7614	1.9875	4.1290	2.7065	0.9909	3.1490	4.6260	4.8870	4.2881	2.1737	2.9091	3.7374	2.8477	2.3214

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.000	C1	C2	H13	109.595
C1	C2	H14	108.654	C1	C3	H7	111.058
C1	C3	H8	110.815	C1	C3	H9	110.270
C1	C4	H10	110.356	C1	C4	H11	110.357
C1	C4	H12	110.955	C2	C1	C3	109.490
C2	C1	C4	110.435	C2	C1	H6	107.502
C2	O5	H15	107.149	C3	C1	C4	110.998
C3	C1	H6	109.647	C4	C1	H6	108.696
O5	C2	H13	105.275	O5	C2	H14	112.171
H7	C3	H8	108.202	H7	C3	H9	108.299
H8	C3	H9	108.098	H10	C4	H11	109.096
H10	C4	H12	107.822	H11	C4	H12	108.179
H13	C2	H14	107.978

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

using model chemistry: B3PW91/3-21G*

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	-0.321
2	C	-0.145
3	C	-0.598
4	C	-0.603
5	O	-0.561
6	H	0.230
7	H	0.209
8	H	0.214
9	H	0.204
10	H	0.199
11	H	0.200
12	H	0.217
13	H	0.226
14	H	0.181
15	H	0.348

	x	y	z	Total
	1.255	0.751	1.040	1.795
CHELPG
AIM
ESP

	x	y	z
x	6.858	-0.263	0.011
y	-0.263	6.814	0.130
z	0.011	0.130	5.894

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/3-21G*

States and conformations

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