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	hartrees
Energy at 0K	-233.693059
Energy at 298.15K	-233.704197
Nuclear repulsion energy	192.040065

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3835	3697	20.75
2	A	3106	2994	46.26
3	A	3101	2990	41.63
4	A	3096	2985	54.82
5	A	3090	2980	14.57
6	A	3088	2978	28.68
7	A	3031	2923	41.90
8	A	3027	2919	11.40
9	A	3022	2914	31.27
10	A	2982	2875	48.68
11	A	1519	1465	16.04
12	A	1510	1456	6.66
13	A	1506	1452	0.53
14	A	1499	1446	4.41
15	A	1492	1438	1.09
16	A	1432	1380	20.80
17	A	1412	1361	6.29
18	A	1407	1357	14.24
19	A	1381	1332	1.83
20	A	1360	1311	6.36
21	A	1323	1276	0.68
22	A	1237	1192	13.89
23	A	1192	1149	0.88
24	A	1153	1112	3.09
25	A	1105	1066	11.43
26	A	1062	1024	128.05
27	A	967	933	0.40
28	A	944	910	7.64
29	A	929	896	0.31
30	A	902	870	6.63
31	A	811	782	6.60
32	A	486	469	5.14
33	A	419	404	1.21
34	A	356	343	1.75
35	A	280	270	100.05
36	A	256	247	21.95
37	A	241	232	23.47
38	A	219	211	0.55
39	A	118	114	3.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.449	0.004	-0.343
C2	-0.789	-0.683	0.253
C3	1.712	-0.792	0.019
C4	0.568	1.468	0.108
O5	-2.030	-0.111	-0.162
H6	0.327	-0.010	-1.435
H7	1.647	-1.829	-0.330
H8	2.603	-0.343	-0.433
H9	1.869	-0.814	1.105
H10	-0.301	2.062	-0.196
H11	0.666	1.536	1.200
H12	1.450	1.944	-0.333
H13	-0.830	-1.724	-0.080
H14	-0.716	-0.690	1.353
H15	-2.116	0.770	0.222

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5360	1.5362	1.5358	2.4887	1.0990	2.1897	2.1833	2.1866	2.1956	2.1851	2.1825	2.1666	2.1716	2.7359
C2	1.5360		2.5141	2.5464	1.4285	2.1323	2.7544	3.4769	2.7937	2.8237	2.8171	3.5005	1.0945	1.1026	1.9681
C3	1.5362	2.5141		2.5341	3.8081	2.1548	1.0960	1.0952	1.0976	3.4994	2.8124	2.7705	2.7096	2.7724	4.1394
C4	1.5358	2.5464	2.5341		3.0521	2.1504	3.4960	2.7769	2.8088	1.0961	1.0983	1.0954	3.4897	2.8019	2.7750
O5	2.4887	1.4285	3.8081	3.0521		2.6811	4.0622	4.6468	4.1595	2.7774	3.4406	4.0453	2.0126	2.0876	0.9653
H6	1.0990	2.1323	2.1548	2.1504	2.6811		2.5038	2.5085	3.0780	2.4956	3.0742	2.5089	2.4726	3.0536	3.0535
H7	2.1897	2.7544	1.0960	3.4960	4.0622	2.5038		1.7697	1.7719	4.3536	3.8246	3.7775	2.4920	3.1170	4.6065
H8	2.1833	3.4769	1.0952	2.7769	4.6468	2.5085	1.7697		1.7684	3.7782	3.1544	2.5625	3.7173	3.7850	4.8922
H9	2.1866	2.7937	1.0976	2.8088	4.1595	3.0780	1.7719	1.7684		3.8304	2.6416	3.1378	3.0850	2.5995	4.3778
H10	2.1956	2.8237	3.4994	1.0961	2.7774	2.4956	4.3536	3.7782	3.8304		1.7775	1.7608	3.8253	3.1849	2.2662
H11	2.1851	2.8171	2.8124	1.0983	3.4406	3.0742	3.8246	3.1544	2.6416	1.7775		1.7694	3.8089	2.6243	3.0463
H12	2.1825	3.5005	2.7705	1.0954	4.0453	2.5089	3.7775	2.5625	3.1378	1.7608	1.7694		4.3265	3.8038	3.7948
H13	2.1666	1.0945	2.7096	3.4897	2.0126	2.4726	2.4920	3.7173	3.0850	3.8253	3.8089	4.3265		1.7714	2.8229
H14	2.1716	1.1026	2.7724	2.8019	2.0876	3.0536	3.1170	3.7850	2.5995	3.1849	2.6243	3.8038	1.7714		2.3174
H15	2.7359	1.9681	4.1394	2.7750	0.9653	3.0535	4.6065	4.8922	4.3778	2.2662	3.0463	3.7948	2.8229	2.3174

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	114.129	C1	C2	H13	109.760
C1	C2	H14	109.684	C1	C3	H7	111.494
C1	C3	H8	111.026	C1	C3	H9	111.148
C1	C4	H10	111.982	C1	C4	H11	111.018
C1	C4	H12	110.982	C2	C1	C3	109.840
C2	C1	C4	111.981	C2	C1	H6	106.869
C2	O5	H15	109.068	C3	C1	C4	111.159
C3	C1	H6	108.571	C4	C1	H6	108.257
O5	C2	H13	105.050	O5	C2	H14	110.474
H7	C3	H8	107.730	H7	C3	H9	107.756
H8	C3	H9	107.505	H10	C4	H11	108.195
H10	C4	H12	106.925	H11	C4	H12	107.533
H13	C2	H14	107.456

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

using model chemistry: B3LYP/6-31+G**

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	0.208
2	C	-0.156
3	C	-0.567
4	C	-0.563
5	O	-0.516
6	H	0.143
7	H	0.144
8	H	0.146
9	H	0.145
10	H	0.133
11	H	0.146
12	H	0.150
13	H	0.133
14	H	0.119
15	H	0.334

	x	y	z	Total
	1.440	0.819	0.842	1.858
CHELPG
AIM
ESP

	x	y	z
x	8.511	-0.167	0.027
y	-0.167	8.237	-0.046
z	0.027	-0.046	7.251

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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