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	hartrees
Energy at 0K	-232.178768
Energy at 298.15K	-232.190277
Nuclear repulsion energy	193.770215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4196	3800	40.73
2	A	3234	2929	69.95
3	A	3231	2925	46.55
4	A	3229	2924	92.17
5	A	3218	2914	34.40
6	A	3215	2912	2.38
7	A	3165	2866	36.01
8	A	3160	2862	15.81
9	A	3154	2856	32.66
10	A	3128	2832	42.75
11	A	1636	1482	7.13
12	A	1630	1476	2.32
13	A	1623	1469	4.09
14	A	1613	1461	3.47
15	A	1606	1455	0.40
16	A	1558	1411	28.09
17	A	1540	1394	1.72
18	A	1530	1385	10.44
19	A	1510	1368	12.73
20	A	1484	1344	7.34
21	A	1440	1304	2.00
22	A	1348	1221	16.68
23	A	1289	1167	0.67
24	A	1244	1126	2.90
25	A	1199	1086	65.18
26	A	1187	1075	76.32
27	A	1036	938	0.45
28	A	1015	919	6.29
29	A	996	902	0.06
30	A	970	878	5.51
31	A	862	780	5.04
32	A	522	472	5.50
33	A	445	403	0.75
34	A	380	344	5.24
35	A	311	281	88.57
36	A	280	253	5.80
37	A	254	230	36.96
38	A	231	210	3.80
39	A	129	117	4.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.445	0.003	-0.343
C2	-0.787	-0.689	0.239
C3	1.709	-0.777	0.028
C4	0.546	1.464	0.106
O5	-1.997	-0.108	-0.162
H6	0.335	-0.010	-1.426
H7	1.653	-1.806	-0.316
H8	2.590	-0.325	-0.418
H9	1.858	-0.794	1.105
H10	-0.317	2.040	-0.214
H11	0.622	1.536	1.189
H12	1.425	1.940	-0.317
H13	-0.821	-1.717	-0.106
H14	-0.715	-0.717	1.327
H15	-2.128	0.702	0.295

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5288	1.5305	1.5308	2.4519	1.0884	2.1758	2.1710	2.1743	2.1782	2.1743	2.1704	2.1487	2.1574	2.7418
C2	1.5288		2.5068	2.5351	1.4005	2.1193	2.7412	3.4598	2.7854	2.8051	2.7995	3.4804	1.0847	1.0915	1.9325
C3	1.5305	2.5068		2.5254	3.7708	2.1418	1.0865	1.0857	1.0880	3.4779	2.8071	2.7531	2.7017	2.7506	4.1207
C4	1.5308	2.5351	2.5254		3.0011	2.1358	3.4776	2.7665	2.7956	1.0858	1.0887	1.0858	3.4676	2.7990	2.7863
O5	2.4519	1.4005	3.7708	3.0011		2.6549	4.0294	4.5995	4.1153	2.7266	3.3739	3.9910	1.9941	2.0575	0.9391
H6	1.0884	2.1193	2.1418	2.1358	2.6549		2.4888	2.4897	3.0558	2.4690	3.0514	2.4939	2.4474	3.0301	3.0882
H7	2.1758	2.7412	1.0865	3.4776	4.0294	2.4888		1.7548	1.7567	4.3223	3.8076	3.7528	2.4845	3.0813	4.5786
H8	2.1710	3.4598	1.0857	2.7665	4.5995	2.4897	1.7548		1.7541	3.7534	3.1502	2.5493	3.6965	3.7577	4.8809
H9	2.1743	2.7854	1.0880	2.7956	4.1153	3.0558	1.7567	1.7541		3.8077	2.6386	3.1119	3.0807	2.5829	4.3334
H10	2.1782	2.8051	3.4779	1.0858	2.7266	2.4690	4.3223	3.7534	3.8077		1.7619	1.7484	3.7912	3.1828	2.3076
H11	2.1743	2.7995	2.8071	1.0887	3.3739	3.0514	3.8076	3.1502	2.6386	1.7619		1.7547	3.7862	2.6227	3.0088
H12	2.1704	3.4804	2.7531	1.0858	3.9910	2.4939	3.7528	2.5493	3.1119	1.7484	1.7547		4.2962	3.7869	3.8118
H13	2.1487	1.0847	2.7017	3.4676	1.9941	2.4474	2.4845	3.6965	3.0807	3.7912	3.7862	4.2962		1.7507	2.7788
H14	2.1574	1.0915	2.7506	2.7990	2.0575	3.0301	3.0813	3.7577	2.5829	3.1828	2.6227	3.7869	1.7507		2.2531
H15	2.7418	1.9325	4.1207	2.7863	0.9391	3.0882	4.5786	4.8809	4.3334	2.3076	3.0088	3.8118	2.7788	2.2531

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.581	C1	C2	H13	109.431
C1	C2	H14	109.717	C1	C3	H7	111.351
C1	C3	H8	111.015	C1	C3	H9	111.148
C1	C4	H10	111.567	C1	C4	H11	111.085
C1	C4	H12	110.941	C2	C1	C3	110.049
C2	C1	C4	111.904	C2	C1	H6	106.936
C2	O5	H15	109.812	C3	C1	C4	111.161
C3	C1	H6	108.553	C4	C1	H6	108.071
O5	C2	H13	106.026	O5	C2	H14	110.699
H7	C3	H8	107.772	H7	C3	H9	107.779
H8	C3	H9	107.606	H10	C4	H11	108.241
H10	C4	H12	107.238	H11	C4	H12	107.590
H13	C2	H14	107.123

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

using model chemistry: HF/6-31G(2df,p)

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	-0.069
2	C	0.027
3	C	-0.425
4	C	-0.431
5	O	-0.581
6	H	0.120
7	H	0.135
8	H	0.136
9	H	0.130
10	H	0.131
11	H	0.126
12	H	0.139
13	H	0.132
14	H	0.102
15	H	0.328

	x	y	z	Total
	1.090	0.703	0.915	1.588
CHELPG
AIM
ESP

	x	y	z
x	7.172	-0.170	-0.022
y	-0.170	7.107	0.053
z	-0.022	0.053	6.279

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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