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	hartrees
Energy at 0K	-232.516996
Energy at 298.15K	-232.528147
HF Energy	-232.516996
Nuclear repulsion energy	194.874758

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3706	3663	20.91
2	A	3052	3016	16.29
3	A	3044	3009	15.02
4	A	3034	2999	23.88
5	A	3022	2987	23.52
6	A	3008	2973	22.28
7	A	2962	2928	24.40
8	A	2955	2921	11.02
9	A	2946	2912	14.11
10	A	2865	2832	54.80
11	A	1444	1427	24.69
12	A	1432	1416	10.85
13	A	1424	1407	0.40
14	A	1417	1400	7.42
15	A	1408	1391	1.61
16	A	1364	1348	32.77
17	A	1347	1331	5.49
18	A	1341	1325	27.41
19	A	1326	1311	3.45
20	A	1304	1289	4.28
21	A	1268	1253	0.01
22	A	1200	1186	8.34
23	A	1165	1152	0.35
24	A	1138	1125	0.78
25	A	1110	1097	15.84
26	A	1074	1062	126.81
27	A	948	937	1.66
28	A	931	920	3.38
29	A	890	880	1.16
30	A	875	865	8.51
31	A	824	815	8.82
32	A	493	488	8.69
33	A	408	404	2.16
34	A	349	345	4.07
35	A	301	298	113.41
36	A	263	260	4.11
37	A	248	245	17.57
38	A	219	217	0.12
39	A	127	125	2.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.448	0.006	-0.359
C2	-0.753	-0.710	0.215
C3	1.705	-0.727	0.034
C4	0.485	1.440	0.106
O5	-1.984	-0.128	-0.127
H6	0.343	-0.009	-1.460
H7	1.686	-1.776	-0.300
H8	2.600	-0.253	-0.395
H9	1.825	-0.728	1.131
H10	-0.399	2.011	-0.226
H11	0.535	1.487	1.209
H12	1.366	1.969	-0.288
H13	-0.788	-1.745	-0.161
H14	-0.625	-0.769	1.320
H15	-1.985	0.785	0.210

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5111	1.5077	1.5085	2.4460	1.1059	2.1708	2.1684	2.1578	2.1807	2.1586	2.1687	2.1518	2.1379	2.6173
C2	1.5111		2.4652	2.4830	1.4034	2.1213	2.7117	3.4391	2.7361	2.7787	2.7332	3.4521	1.1022	1.1138	1.9369
C3	1.5077	2.4652		2.4884	3.7407	2.1455	1.1013	1.1002	1.1036	3.4628	2.7659	2.7367	2.6997	2.6618	3.9923
C4	1.5085	2.4830	2.4884		2.9338	2.1381	3.4574	2.7556	2.7474	1.1029	1.1047	1.1004	3.4403	2.7544	2.5577
O5	2.4460	1.4034	3.7407	2.9338		2.6840	4.0264	4.5935	4.0559	2.6642	3.2769	3.9549	2.0114	2.0865	0.9734
H6	1.1059	2.1213	2.1455	2.1381	2.6840		2.5046	2.5074	3.0703	2.4804	3.0651	2.5160	2.4460	3.0405	2.9732
H7	2.1708	2.7117	1.1013	3.4574	4.0264	2.5046		1.7793	1.7795	4.3238	3.7748	3.7593	2.4777	2.9965	4.5054
H8	2.1684	3.4391	1.1002	2.7556	4.5935	2.5074	1.7793		1.7767	3.7614	3.1408	2.5445	3.7094	3.6893	4.7404
H9	2.1578	2.7361	1.1036	2.7474	4.0559	3.0703	1.7795	1.7767		3.7800	2.5643	3.0822	3.0868	2.4575	4.2022
H10	2.1807	2.7787	3.4628	1.1029	2.6642	2.4804	4.3238	3.7614	3.7800		1.7901	1.7657	3.7767	3.1892	2.0519
H11	2.1586	2.7332	2.7659	1.1047	3.2769	3.0651	3.7748	3.1408	2.5643	1.7901		1.7781	3.7509	2.5393	2.8008
H12	2.1687	3.4521	2.7367	1.1004	3.9549	2.5160	3.7593	2.5445	3.0822	1.7657	1.7781		4.2951	3.7479	3.5886
H13	2.1518	1.1022	2.6997	3.4403	2.0114	2.4460	2.4777	3.7094	3.0868	3.7767	3.7509	4.2951		1.7806	2.8236
H14	2.1379	1.1138	2.6618	2.7544	2.0865	3.0405	2.9965	3.6893	2.4575	3.1892	2.5393	3.7479	1.7806		2.3453
H15	2.6173	1.9369	3.9923	2.5577	0.9734	2.9732	4.5054	4.7404	4.2022	2.0519	2.8008	3.5886	2.8236	2.3453

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	114.072	C1	C2	H13	109.866
C1	C2	H14	108.114	C1	C3	H7	111.670
C1	C3	H8	111.551	C1	C3	H9	110.498
C1	C4	H10	112.312	C1	C4	H11	110.431
C1	C4	H12	111.500	C2	C1	C3	109.498
C2	C1	C4	110.630	C2	C1	H6	107.297
C2	O5	H15	107.788	C3	C1	C4	111.176
C3	C1	H6	109.393	C4	C1	H6	108.756
O5	C2	H13	106.170	O5	C2	H14	111.448
H7	C3	H8	107.849	H7	C3	H9	107.622
H8	C3	H9	107.461	H10	C4	H11	108.362
H10	C4	H12	106.529	H11	C4	H12	107.490
H13	C2	H14	106.934

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

using model chemistry: SVWN/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	-0.262
2	C	-0.193
3	C	-0.485
4	C	-0.522
5	O	-0.334
6	H	0.195
7	H	0.173
8	H	0.174
9	H	0.158
10	H	0.159
11	H	0.169
12	H	0.180
13	H	0.169
14	H	0.147
15	H	0.271

	x	y	z	Total
	1.452	0.871	0.585	1.792
CHELPG
AIM
ESP

	x	y	z
x	8.811	-0.143	0.012
y	-0.143	8.682	-0.018
z	0.012	-0.018	7.656

<r²>	142.175
(<r²>)^1/2	11.924

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

using model chemistry: SVWN/TZVP

States and conformations

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