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	hartrees
Energy at 0K	-233.616731
Energy at 298.15K	-233.627797
HF Energy	-233.616731
Nuclear repulsion energy	192.373112

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3749	3697	13.29
2	A	3046	3003	48.46
3	A	3041	2999	34.80
4	A	3036	2993	63.23
5	A	3029	2987	26.60
6	A	3018	2976	30.29
7	A	2973	2931	39.35
8	A	2967	2925	24.06
9	A	2963	2922	20.60
10	A	2904	2863	55.99
11	A	1488	1468	11.67
12	A	1478	1457	4.24
13	A	1471	1450	0.81
14	A	1466	1446	2.96
15	A	1459	1438	0.58
16	A	1399	1379	20.44
17	A	1380	1360	13.96
18	A	1371	1352	5.05
19	A	1355	1336	2.26
20	A	1339	1320	6.22
21	A	1296	1278	0.26
22	A	1221	1204	13.33
23	A	1168	1152	1.13
24	A	1131	1115	3.75
25	A	1089	1074	6.60
26	A	1021	1006	117.18
27	A	949	936	0.85
28	A	923	910	7.33
29	A	910	897	0.86
30	A	884	871	6.86
31	A	796	784	5.83
32	A	479	472	4.94
33	A	411	406	0.90
34	A	352	347	1.02
35	A	274	270	60.46
36	A	253	250	6.66
37	A	234	230	47.58
38	A	215	212	1.36
39	A	113	111	2.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.452	0.005	-0.348
C2	-0.782	-0.690	0.244
C3	1.716	-0.778	0.024
C4	0.550	1.464	0.107
O5	-2.027	-0.113	-0.157
H6	0.335	-0.010	-1.440
H7	1.660	-1.816	-0.324
H8	2.606	-0.322	-0.421
H9	1.859	-0.796	1.111
H10	-0.325	2.047	-0.201
H11	0.638	1.526	1.200
H12	1.430	1.952	-0.325
H13	-0.819	-1.729	-0.100
H14	-0.694	-0.710	1.344
H15	-2.089	0.760	0.248

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5343	1.5328	1.5322	2.4893	1.0985	2.1852	2.1805	2.1795	2.1895	2.1784	2.1798	2.1641	2.1652	2.7165
C2	1.5343		2.5086	2.5367	1.4302	2.1321	2.7478	3.4720	2.7813	2.8098	2.8002	3.4926	1.0952	1.1040	1.9522
C3	1.5328	2.5086		2.5289	3.8061	2.1537	1.0956	1.0948	1.0970	3.4923	2.8030	2.7674	2.7104	2.7489	4.1099
C4	1.5322	2.5367	2.5289		3.0339	2.1484	3.4896	2.7743	2.7980	1.0957	1.0978	1.0949	3.4811	2.7944	2.7352
O5	2.4893	1.4302	3.8061	3.0339		2.6907	4.0648	4.6459	4.1446	2.7504	3.4108	4.0314	2.0182	2.0947	0.9645
H6	1.0985	2.1321	2.1537	2.1484	2.6907		2.5023	2.5089	3.0737	2.4905	3.0696	2.5092	2.4664	3.0501	3.0527
H7	2.1852	2.7478	1.0956	3.4896	4.0648	2.5023		1.7711	1.7717	4.3445	3.8126	3.7751	2.4909	3.0897	4.5841
H8	2.1805	3.4720	1.0948	2.7743	4.6459	2.5089	1.7711		1.7689	3.7752	3.1490	2.5620	3.7173	3.7627	4.8643
H9	2.1795	2.7813	1.0970	2.7980	4.1446	3.0737	1.7717	1.7689		3.8172	2.6251	3.1299	3.0842	2.5651	4.3301
H10	2.1895	2.8098	3.4923	1.0957	2.7504	2.4905	4.3445	3.7752	3.8172		1.7777	1.7626	3.8092	3.1818	2.2287
H11	2.1784	2.8002	2.8030	1.0978	3.4108	3.0696	3.8126	3.1490	2.6251	1.7777		1.7699	3.7963	2.6073	2.9881
H12	2.1798	3.4926	2.7674	1.0949	4.0314	2.5092	3.7751	2.5620	3.1299	1.7626	1.7699		4.3203	3.7931	3.7596
H13	2.1641	1.0952	2.7104	3.4811	2.0182	2.4664	2.4909	3.7173	3.0842	3.8092	3.7963	4.3203		1.7721	2.8156
H14	2.1652	1.1040	2.7489	2.7944	2.0947	3.0501	3.0897	3.7627	2.5651	3.1818	2.6073	3.7931	1.7721		2.3040
H15	2.7165	1.9522	4.1099	2.7352	0.9645	3.0527	4.5841	4.8643	4.3301	2.2287	2.9881	3.7596	2.8156	2.3040

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	114.226	C1	C2	H13	109.175
C1	C2	H14	108.962	C1	C3	H7	111.390
C1	C3	H8	111.077	C1	C3	H9	110.885
C1	C4	H10	111.605	C1	C4	H11	110.811
C1	C4	H12	110.959	C2	C1	C3	110.025
C2	C1	C4	111.585	C2	C1	H6	106.866
C2	O5	H15	108.618	C3	C1	C4	111.207
C3	C1	H6	108.698	C4	C1	H6	108.307
O5	C2	H13	105.809	O5	C2	H14	111.356
H7	C3	H8	107.868	H7	C3	H9	107.810
H8	C3	H9	107.649	H10	C4	H11	108.330
H10	C4	H12	107.331	H11	C4	H12	107.638
H13	C2	H14	107.016

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

using model chemistry: B97D3/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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Number	Element	Mulliken
1	C	0.004
2	C	0.039
3	C	-0.266
4	C	-0.274
5	O	-0.335
6	H	0.064
7	H	0.080
8	H	0.081
9	H	0.072
10	H	0.071
11	H	0.075
12	H	0.083
13	H	0.075
14	H	0.036
15	H	0.193

	x	y	z	Total
	1.143	0.725	0.692	1.520
CHELPG
AIM
ESP

	x	y	z
x	8.848	-0.194	-0.017
y	-0.194	8.639	0.004
z	-0.017	0.004	7.435

<r²>	146.092
(<r²>)^1/2	12.087

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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