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	hartrees
Energy at 0K	-231.413465
Energy at 298.15K	-231.424723
Nuclear repulsion energy	190.309604

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3467	3363
2	A	3097	3003
3	A	3091	2998
4	A	3089	2996
5	A	3081	2988
6	A	3077	2984
7	A	3042	2950
8	A	3016	2925
9	A	3013	2922
10	A	2967	2877
11	A	1592	1544
12	A	1582	1534
13	A	1575	1528
14	A	1572	1525
15	A	1566	1518
16	A	1476	1432
17	A	1456	1412
18	A	1425	1382
19	A	1419	1376
20	A	1408	1365
21	A	1361	1320
22	A	1287	1248
23	A	1222	1185
24	A	1167	1132
25	A	1119	1085
26	A	1014	983
27	A	989	959
28	A	966	937
29	A	939	910
30	A	911	884
31	A	797	773
32	A	474	460
33	A	424	411
34	A	376	364
35	A	325	315
36	A	261	253
37	A	241	233
38	A	232	225
39	A	109	106

Atom	x (Å)	y (Å)	z (Å)
C1	0.463	0.002	-0.365
C2	-0.757	-0.741	0.236
C3	1.772	-0.731	0.036
C4	0.487	1.481	0.107
O5	-2.042	-0.126	-0.159
H6	0.351	-0.016	-1.460
H7	1.756	-1.776	-0.309
H8	2.645	-0.231	-0.407
H9	1.887	-0.725	1.131
H10	-0.438	1.990	-0.198
H11	0.580	1.526	1.205
H12	1.338	2.018	-0.336
H13	-0.798	-1.766	-0.155
H14	-0.643	-0.790	1.336
H15	-2.136	0.709	0.374

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5495	1.5525	1.5530	2.5167	1.1012	2.1994	2.1952	2.1891	2.1895	2.1907	2.1980	2.1820	2.1775	2.7927
C2	1.5495		2.5365	2.5502	1.4783	2.1515	2.7720	3.4999	2.7909	2.7839	2.8045	3.5113	1.0981	1.1067	2.0057
C3	1.5525	2.5365		2.5593	3.8662	2.1832	1.1007	1.0998	1.1016	3.5136	2.8074	2.8080	2.7768	2.7429	4.1782
C4	1.5530	2.5502	2.5593		3.0087	2.1721	3.5208	2.8027	2.8062	1.0996	1.1023	1.0994	3.5026	2.8188	2.7476
O5	2.5167	1.4783	3.8662	3.0087		2.7260	4.1437	4.6951	4.1780	2.6557	3.3859	4.0068	2.0586	2.1523	0.9946
H6	1.1012	2.1515	2.1832	2.1721	2.7260		2.5292	2.5337	3.0943	2.4985	3.0874	2.5250	2.4671	3.0663	3.1735
H7	2.1994	2.7720	1.1007	3.5208	4.1437	2.5292		1.7857	1.7879	4.3607	3.8184	3.8175	2.5586	3.0713	4.6679
H8	2.1952	3.4999	1.0998	2.8027	4.6951	2.5337	1.7857		1.7850	3.8064	3.1546	2.6025	3.7786	3.7633	4.9350
H9	2.1891	2.7909	1.1016	2.8062	4.1780	3.0943	1.7879	1.7850		3.8138	2.6038	3.1590	3.1535	2.5384	4.3372
H10	2.1895	2.7839	3.5136	1.0996	2.6557	2.4985	4.3607	3.8064	3.8138		1.7945	1.7821	3.7742	3.1819	2.2023
H11	2.1907	2.8045	2.8074	1.1023	3.3859	3.0874	3.8184	3.1546	2.6038	1.7945		1.7865	3.8193	2.6223	2.9557
H12	2.1980	3.5113	2.8080	1.0994	4.0068	2.5250	3.8175	2.6025	3.1590	1.7821	1.7865		4.3495	3.8217	3.7798
H13	2.1820	1.0981	2.7768	3.5026	2.0586	2.4671	2.5586	3.7786	3.1535	3.7742	3.8193	4.3495		1.7886	2.8629
H14	2.1775	1.1067	2.7429	2.8188	2.1523	3.0663	3.0713	3.7633	2.5384	3.1819	2.6223	3.8217	1.7886		2.3244
H15	2.7927	2.0057	4.1782	2.7476	0.9946	3.1735	4.6679	4.9350	4.3372	2.2023	2.9557	3.7798	2.8629	2.3244

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	112.421	C1	C2	H13	109.827
C1	C2	H14	108.983	C1	C3	H7	110.837
C1	C3	H8	110.562	C1	C3	H9	109.980
C1	C4	H10	110.087	C1	C4	H11	110.025
C1	C4	H12	110.763	C2	C1	C3	109.709
C2	C1	C4	110.562	C2	C1	H6	107.307
C2	O5	H15	106.764	C3	C1	C4	111.000
C3	C1	H6	109.537	C4	C1	H6	108.641
O5	C2	H13	105.117	O5	C2	H14	111.934
H7	C3	H8	108.481	H7	C3	H9	108.556
H8	C3	H9	108.356	H10	C4	H11	109.177
H10	C4	H12	108.273	H11	C4	H12	108.467
H13	C2	H14	108.427

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

using model chemistry: MP4/3-21G

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

using model chemistry: MP4/3-21G

States and conformations

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