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	hartrees
Energy at 0K	-233.319149
Energy at 298.15K
HF Energy	-232.238135
Nuclear repulsion energy	194.282460

Atom	x (Å)	y (Å)	z (Å)
C1	0.445	0.004	-0.352
C2	-0.768	-0.691	0.238
C3	1.705	-0.756	0.029
C4	0.526	1.451	0.105
O5	-1.994	-0.115	-0.159
H6	0.333	-0.014	-1.434
H7	1.659	-1.791	-0.304
H8	2.584	-0.298	-0.416
H9	1.840	-0.757	1.109
H10	-0.351	2.015	-0.204
H11	0.606	1.505	1.190
H12	1.398	1.941	-0.318
H13	-0.794	-1.721	-0.106
H14	-0.673	-0.712	1.327
H15	-2.103	0.710	0.308

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5175	1.5197	1.5193	2.4497	1.0880	2.1665	2.1611	2.1584	2.1679	2.1578	2.1596	2.1375	2.1398	2.7253
C2	1.5175		2.4831	2.5055	1.4109	2.1126	2.7189	3.4383	2.7509	2.7730	2.7597	3.4543	1.0859	1.0932	1.9362
C3	1.5197	2.4831		2.5035	3.7588	2.1386	1.0876	1.0867	1.0890	3.4584	2.7694	2.7374	2.6818	2.7093	4.0900
C4	1.5193	2.5055	2.5035		2.9780	2.1327	3.4578	2.7506	2.7589	1.0871	1.0899	1.0868	3.4412	2.7579	2.7381
O5	2.4497	1.4109	3.7588	2.9780		2.6547	4.0209	4.5890	4.0889	2.6903	3.3470	3.9700	2.0052	2.0756	0.9547
H6	1.0880	2.1126	2.1386	2.1327	2.6547		2.4878	2.4874	3.0482	2.4686	3.0439	2.4907	2.4379	3.0193	3.0805
H7	2.1665	2.7189	1.0876	3.4578	4.0209	2.4878		1.7602	1.7606	4.3044	3.7684	3.7412	2.4612	3.0426	4.5581
H8	2.1611	3.4383	1.0867	2.7506	4.5890	2.4874	1.7602		1.7582	3.7427	3.1212	2.5359	3.6785	3.7169	4.8485
H9	2.1584	2.7509	1.0890	2.7589	4.0889	3.0482	1.7606	1.7582		3.7695	2.5779	3.0849	3.0564	2.5225	4.2825
H10	2.1679	2.7730	3.4584	1.0871	2.6903	2.4686	4.3044	3.7427	3.7695		1.7664	1.7543	3.7628	3.1436	2.2434
H11	2.1578	2.7597	2.7694	1.0899	3.3470	3.0439	3.7684	3.1212	2.5779	1.7664		1.7590	3.7472	2.5628	2.9572
H12	2.1596	3.4543	2.7374	1.0868	3.9700	2.4907	3.7412	2.5359	3.0849	1.7543	1.7590		4.2732	3.7464	3.7635
H13	2.1375	1.0859	2.6818	3.4412	2.0052	2.4379	2.4612	3.6785	3.0564	3.7628	3.7472	4.2732		1.7560	2.7919
H14	2.1398	1.0932	2.7093	2.7579	2.0756	3.0193	3.0426	3.7169	2.5225	3.1436	2.5628	3.7464	1.7560		2.2593
H15	2.7253	1.9362	4.0900	2.7381	0.9547	3.0805	4.5581	4.8485	4.2825	2.2434	2.9572	3.7635	2.7919	2.2593

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.502	C1	C2	H13	109.259
C1	C2	H14	109.015	C1	C3	H7	111.308
C1	C3	H8	110.930	C1	C3	H9	110.576
C1	C4	H10	111.486	C1	C4	H11	110.504
C1	C4	H12	110.838	C2	C1	C3	109.685
C2	C1	C4	111.193	C2	C1	H6	107.210
C2	O5	H15	108.314	C3	C1	C4	110.939
C3	C1	H6	109.071	C4	C1	H6	108.642
O5	C2	H13	106.123	O5	C2	H14	111.334
H7	C3	H8	108.104	H7	C3	H9	107.973
H8	C3	H9	107.817	H10	C4	H11	108.464
H10	C4	H12	107.598	H11	C4	H12	107.816
H13	C2	H14	107.386

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

using model chemistry: CCSD=FULL/cc-pVTZ

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: CCSD=FULL/cc-pVTZ

States and conformations

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