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	hartrees
Energy at 0K	-233.614030
Energy at 298.15K	-233.625109
HF Energy	-233.614030
Nuclear repulsion energy	192.179849

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3746	3692	12.11
2	A	3051	3007	50.41
3	A	3046	3002	40.48
4	A	3041	2997	57.80
5	A	3033	2989	27.51
6	A	3031	2987	25.32
7	A	2977	2934	38.94
8	A	2971	2929	13.66
9	A	2966	2923	29.06
10	A	2910	2868	56.88
11	A	1492	1471	13.92
12	A	1481	1459	5.23
13	A	1473	1452	0.73
14	A	1469	1448	3.47
15	A	1461	1440	1.15
16	A	1405	1384	23.08
17	A	1384	1364	10.49
18	A	1375	1355	7.32
19	A	1358	1338	1.79
20	A	1338	1319	5.01
21	A	1300	1281	0.41
22	A	1221	1203	14.11
23	A	1169	1152	1.44
24	A	1135	1118	4.33
25	A	1090	1074	7.01
26	A	1013	998	115.52
27	A	950	937	1.16
28	A	925	911	8.64
29	A	912	899	1.75
30	A	889	876	5.21
31	A	797	785	6.74
32	A	481	474	5.82
33	A	414	408	1.12
34	A	355	350	1.25
35	A	284	280	91.36
36	A	252	248	15.23
37	A	240	237	22.39
38	A	215	212	0.43
39	A	108	107	3.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.451	0.005	-0.349
C2	-0.782	-0.692	0.243
C3	1.716	-0.780	0.024
C4	0.553	1.465	0.108
O5	-2.032	-0.112	-0.152
H6	0.337	-0.009	-1.442
H7	1.659	-1.819	-0.323
H8	2.607	-0.325	-0.423
H9	1.860	-0.797	1.112
H10	-0.312	2.057	-0.215
H11	0.624	1.527	1.203
H12	1.445	1.945	-0.311
H13	-0.823	-1.729	-0.106
H14	-0.692	-0.714	1.344
H15	-2.074	0.776	0.224

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5350	1.5341	1.5334	2.4941	1.0995	2.1873	2.1818	2.1820	2.1935	2.1806	2.1805	2.1657	2.1657	2.7022
C2	1.5350		2.5088	2.5400	1.4336	2.1350	2.7476	3.4730	2.7833	2.8257	2.7966	3.4955	1.0955	1.1048	1.9556
C3	1.5341	2.5088		2.5294	3.8111	2.1551	1.0966	1.0958	1.0980	3.4950	2.8112	2.7593	2.7137	2.7470	4.1018
C4	1.5334	2.5400	2.5294		3.0399	2.1504	3.4915	2.7749	2.7980	1.0969	1.0988	1.0958	3.4847	2.7976	2.7187
O5	2.4941	1.4336	3.8111	3.0399		2.6997	4.0703	4.6518	4.1493	2.7693	3.4032	4.0433	2.0195	2.0966	0.9660
H6	1.0995	2.1350	2.1551	2.1504	2.6997		2.5048	2.5083	3.0765	2.4893	3.0724	2.5157	2.4679	3.0528	3.0346
H7	2.1873	2.7476	1.0966	3.4915	4.0703	2.5048		1.7722	1.7737	4.3492	3.8200	3.7703	2.4934	3.0869	4.5793
H8	2.1818	3.4730	1.0958	2.7749	4.6518	2.5083	1.7722		1.7707	3.7725	3.1621	2.5526	3.7201	3.7626	4.8519
H9	2.1820	2.7833	1.0980	2.7980	4.1493	3.0765	1.7737	1.7707		3.8235	2.6330	3.1169	3.0909	2.5643	4.3288
H10	2.1935	2.8257	3.4950	1.0969	2.7693	2.4893	4.3492	3.7725	3.8235		1.7798	1.7625	3.8220	3.2020	2.2224
H11	2.1806	2.7966	2.8112	1.0988	3.4032	3.0724	3.8200	3.1621	2.6330	1.7798		1.7717	3.7962	2.6030	2.9670
H12	2.1805	3.4955	2.7593	1.0958	4.0433	2.5157	3.7703	2.5526	3.1169	1.7625	1.7717		4.3230	3.7918	3.7464
H13	2.1657	1.0955	2.7137	3.4847	2.0195	2.4679	2.4934	3.7201	3.0909	3.8220	3.7962	4.3230		1.7747	2.8197
H14	2.1657	1.1048	2.7470	2.7976	2.0966	3.0528	3.0869	3.7626	2.5643	3.2020	2.6030	3.7918	1.7747		2.3202
H15	2.7022	1.9556	4.1018	2.7187	0.9660	3.0346	4.5793	4.8519	4.3288	2.2224	2.9670	3.7464	2.8197	2.3202

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	114.274	C1	C2	H13	109.705
C1	C2	H14	109.169	C1	C3	H7	111.411
C1	C3	H8	111.018	C1	C3	H9	110.902
C1	C4	H10	111.936	C1	C4	H11	110.794
C1	C4	H12	110.965	C2	C1	C3	109.660
C2	C1	C4	111.746	C2	C1	H6	107.109
C2	O5	H15	107.576	C3	C1	C4	111.091
C3	C1	H6	108.708	C4	C1	H6	108.393
O5	C2	H13	105.194	O5	C2	H14	110.711
H7	C3	H8	107.872	H7	C3	H9	107.843
H8	C3	H9	107.635	H10	C4	H11	108.305
H10	C4	H12	106.989	H11	C4	H12	107.667
H13	C2	H14	107.526

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

using model chemistry: B97D3/TZVP

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	-0.043
2	C	-0.088
3	C	-0.352
4	C	-0.381
5	O	-0.354
6	H	0.108
7	H	0.115
8	H	0.116
9	H	0.101
10	H	0.106
11	H	0.105
12	H	0.119
13	H	0.109
14	H	0.085
15	H	0.255

	x	y	z	Total
	1.354	0.786	0.723	1.724
CHELPG
AIM
ESP

	x	y	z
x	8.715	-0.180	0.003
y	-0.180	8.496	0.003
z	0.003	0.003	7.419

<r²>	146.505
(<r²>)^1/2	12.104

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

using model chemistry: B97D3/TZVP

States and conformations

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