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	hartrees
Energy at 0K	-232.074818
Energy at 298.15K	-232.085967
Nuclear repulsion energy	190.849044

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3366	3335	2.40
2	A	3054	3027	39.76
3	A	3050	3022	9.37
4	A	3044	3017	53.42
5	A	3036	3009	19.20
6	A	3025	2998	19.21
7	A	2991	2964	7.07
8	A	2971	2944	16.72
9	A	2965	2938	23.33
10	A	2886	2860	55.83
11	A	1535	1521	18.01
12	A	1522	1508	7.39
13	A	1513	1499	6.21
14	A	1508	1494	1.02
15	A	1496	1483	0.78
16	A	1414	1401	11.47
17	A	1391	1378	19.34
18	A	1373	1361	10.35
19	A	1362	1350	2.89
20	A	1357	1345	11.91
21	A	1304	1292	0.51
22	A	1242	1230	11.86
23	A	1181	1170	4.63
24	A	1135	1125	5.28
25	A	1092	1082	3.90
26	A	995	986	65.54
27	A	965	956	4.85
28	A	934	926	10.29
29	A	921	912	11.72
30	A	888	880	13.06
31	A	800	793	8.74
32	A	466	462	6.11
33	A	415	411	9.01
34	A	374	371	47.56
35	A	320	317	33.55
36	A	255	253	5.08
37	A	237	235	51.88
38	A	226	224	3.92
39	A	109	108	9.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.465	0.004	-0.369
C2	-0.753	-0.738	0.226
C3	1.762	-0.724	0.040
C4	0.478	1.473	0.106
O5	-2.035	-0.130	-0.147
H6	0.358	-0.012	-1.471
H7	1.754	-1.773	-0.307
H8	2.647	-0.223	-0.392
H9	1.869	-0.722	1.141
H10	-0.457	1.979	-0.198
H11	0.573	1.518	1.209
H12	1.324	2.026	-0.337
H13	-0.793	-1.764	-0.178
H14	-0.617	-0.808	1.330
H15	-2.086	0.734	0.365

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5459	1.5428	1.5439	2.5137	1.1069	2.1965	2.1936	2.1862	2.1859	2.1893	2.1971	2.1789	2.1720	2.7530
C2	1.5459		2.5228	2.5338	1.4673	2.1544	2.7644	3.4941	2.7775	2.7661	2.7956	3.5035	1.1037	1.1146	1.9907
C3	1.5428	2.5228		2.5457	3.8485	2.1817	1.1054	1.1043	1.1065	3.5050	2.7945	2.8098	2.7683	2.7081	4.1283
C4	1.5439	2.5338	2.5457		2.9918	2.1695	3.5126	2.7979	2.7974	1.1054	1.1073	1.1040	3.4897	2.8108	2.6809
O5	2.5137	1.4673	3.8485	2.9918		2.7372	4.1332	4.6893	4.1540	2.6349	3.3702	3.9965	2.0527	2.1576	1.0057
H6	1.1069	2.1544	2.1817	2.1695	2.7372		2.5306	2.5387	3.0997	2.4992	3.0929	2.5243	2.4628	3.0705	3.1461
H7	2.1965	2.7644	1.1054	3.5126	4.1332	2.5306		1.7914	1.7931	4.3563	3.8115	3.8237	2.5505	3.0385	4.6350
H8	2.1936	3.4941	1.1043	2.7979	4.6893	2.5387	1.7914		1.7903	3.8099	3.1458	2.6093	3.7758	3.7364	4.8876
H9	2.1862	2.7775	1.1065	2.7974	4.1540	3.0997	1.7931	1.7903		3.8078	2.5895	3.1678	3.1490	2.4947	4.2858
H10	2.1859	2.7661	3.5050	1.1054	2.6349	2.4992	4.3563	3.8099	3.8078		1.8031	1.7869	3.7584	3.1828	2.1265
H11	2.1893	2.7956	2.7945	1.1073	3.3702	3.0929	3.8115	3.1458	2.5895	1.8031		1.7922	3.8166	2.6158	2.8978
H12	2.1971	3.5035	2.8098	1.1040	3.9965	2.5243	3.8237	2.6093	3.1678	1.7869	1.7922		4.3447	3.8185	3.7139
H13	2.1789	1.1037	2.7683	3.4897	2.0527	2.4628	2.5505	3.7758	3.1490	3.7584	3.8166	4.3447		1.7948	2.8649
H14	2.1720	1.1146	2.7081	2.8108	2.1576	3.0705	3.0385	3.7364	2.4947	3.1828	2.6158	3.8185	1.7948		2.3387
H15	2.7530	1.9907	4.1283	2.6809	1.0057	3.1461	4.6350	4.8876	4.2858	2.1265	2.8978	3.7139	2.8649	2.3387

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.047	C1	C2	H13	109.509
C1	C2	H14	108.362	C1	C3	H7	110.997
C1	C3	H8	110.838	C1	C3	H9	110.125
C1	C4	H10	110.086	C1	C4	H11	110.245
C1	C4	H12	111.055	C2	C1	C3	109.525
C2	C1	C4	110.181	C2	C1	H6	107.452
C2	O5	H15	105.697	C3	C1	C4	111.120
C3	C1	H6	109.752	C4	C1	H6	108.734
O5	C2	H13	105.078	O5	C2	H14	112.660
H7	C3	H8	108.322	H7	C3	H9	108.316
H8	C3	H9	108.151	H10	C4	H11	109.147
H10	C4	H12	107.954	H11	C4	H12	108.290
H13	C2	H14	108.015

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	-0.296
2	C	-0.163
3	C	-0.579
4	C	-0.584
5	O	-0.513
6	H	0.217
7	H	0.201
8	H	0.206
9	H	0.197
10	H	0.189
11	H	0.194
12	H	0.209
13	H	0.217
14	H	0.173
15	H	0.332

	x	y	z	Total
	1.182	0.744	0.942	1.685
CHELPG
AIM
ESP

	x	y	z
x	7.154	-0.251	0.020
y	-0.251	7.050	0.125
z	0.020	0.125	6.018

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/3-21G

States and conformations

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