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	hartrees
Energy at 0K	-233.603311
Energy at 298.15K	-233.614542
Nuclear repulsion energy	193.837089

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3882	3727	22.36
2	A	3121	2996	41.60
3	A	3117	2992	22.21
4	A	3109	2985	63.33
5	A	3102	2978	24.55
6	A	3094	2970	27.58
7	A	3043	2922	27.96
8	A	3037	2915	16.73
9	A	3029	2908	25.91
10	A	2976	2858	55.72
11	A	1511	1451	14.84
12	A	1500	1440	6.52
13	A	1497	1437	0.37
14	A	1488	1428	5.74
15	A	1482	1422	1.11
16	A	1422	1365	32.45
17	A	1406	1349	4.66
18	A	1397	1341	15.76
19	A	1387	1332	3.26
20	A	1360	1306	2.48
21	A	1317	1265	0.30
22	A	1245	1195	13.80
23	A	1195	1148	0.36
24	A	1159	1113	1.47
25	A	1123	1078	1.59
26	A	1094	1050	129.37
27	A	969	930	0.18
28	A	950	912	4.93
29	A	921	884	0.70
30	A	897	862	7.34
31	A	824	791	6.63
32	A	490	470	9.70
33	A	408	392	5.14
34	A	367	352	61.36
35	A	324	311	44.59
36	A	259	249	11.37
37	A	245	235	10.50
38	A	215	207	0.06
39	A	118	113	4.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.452	0.005	-0.350
C2	-0.767	-0.711	0.223
C3	1.721	-0.743	0.035
C4	0.502	1.458	0.104
O5	-1.996	-0.120	-0.146
H6	0.347	-0.010	-1.441
H7	1.690	-1.782	-0.300
H8	2.604	-0.277	-0.407
H9	1.858	-0.747	1.120
H10	-0.382	2.010	-0.224
H11	0.565	1.524	1.195
H12	1.372	1.972	-0.308
H13	-0.803	-1.735	-0.154
H14	-0.669	-0.771	1.318
H15	-2.060	0.724	0.304

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5251	1.5229	1.5233	2.4599	1.0954	2.1744	2.1715	2.1689	2.1755	2.1702	2.1722	2.1538	2.1537	2.6935
C2	1.5251		2.4956	2.5153	1.4134	2.1213	2.7308	3.4567	2.7740	2.7842	2.7772	3.4719	1.0917	1.1008	1.9334
C3	1.5229	2.4956		2.5169	3.7741	2.1450	1.0924	1.0914	1.0939	3.4741	2.7969	2.7585	2.7190	2.7126	4.0649
C4	1.5233	2.5153	2.5169		2.9653	2.1368	3.4744	2.7730	2.7805	1.0925	1.0949	1.0914	3.4586	2.7943	2.6724
O5	2.4599	1.4134	3.7741	2.9653		2.6799	4.0468	4.6107	4.1051	2.6739	3.3257	3.9683	2.0081	2.0809	0.9585
H6	1.0954	2.1213	2.1450	2.1368	2.6799		2.4983	2.4966	3.0628	2.4689	3.0577	2.5025	2.4396	3.0362	3.0626
H7	2.1744	2.7308	1.0924	3.4744	4.0468	2.4983		1.7643	1.7657	4.3219	3.7990	3.7674	2.4977	3.0336	4.5506
H8	2.1715	3.4567	1.0914	2.7730	4.6107	2.4966	1.7643		1.7632	3.7656	3.1572	2.5661	3.7146	3.7319	4.8230
H9	2.1689	2.7740	1.0939	2.7805	4.1051	3.0628	1.7657	1.7632		3.7977	2.6142	3.1092	3.1113	2.5341	4.2637
H10	2.1755	2.7842	3.4741	1.0925	2.6739	2.4689	4.3219	3.7656	3.7977		1.7736	1.7562	3.7691	3.1923	2.1792
H11	2.1702	2.7772	2.7969	1.0949	3.3257	3.0577	3.7990	3.1572	2.6142	1.7736		1.7641	3.7829	2.6078	2.8850
H12	2.1722	3.4719	2.7585	1.0914	3.9683	2.5025	3.7674	2.5661	3.1092	1.7562	1.7641		4.3004	3.7852	3.7027
H13	2.1538	1.0917	2.7190	3.4586	2.0081	2.4396	2.4977	3.7146	3.1113	3.7691	3.7829	4.3004		1.7647	2.7992
H14	2.1537	1.1008	2.7126	2.7943	2.0809	3.0362	3.0336	3.7319	2.5341	3.1923	2.6078	3.7852	1.7647		2.2800
H15	2.6935	1.9334	4.0649	2.6724	0.9585	3.0626	4.5506	4.8230	4.2637	2.1792	2.8850	3.7027	2.7992	2.2800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.626	C1	C2	H13	109.673
C1	C2	H14	109.142	C1	C3	H7	111.432
C1	C3	H8	111.253	C1	C3	H9	110.892
C1	C4	H10	111.479	C1	C4	H11	110.905
C1	C4	H12	111.280	C2	C1	C3	109.926
C2	C1	C4	111.204	C2	C1	H6	106.953
C2	O5	H15	107.655	C3	C1	C4	111.430
C3	C1	H6	108.925	C4	C1	H6	108.259
O5	C2	H13	105.854	O5	C2	H14	111.110
H7	C3	H8	107.787	H7	C3	H9	107.725
H8	C3	H9	107.577	H10	C4	H11	108.355
H10	C4	H12	107.060	H11	C4	H12	107.583
H13	C2	H14	107.198

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

using model chemistry: B1B95/6-311G**

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	-0.265
2	C	-0.016
3	C	-0.322
4	C	-0.345
5	O	-0.390
6	H	0.142
7	H	0.123
8	H	0.126
9	H	0.117
10	H	0.114
11	H	0.119
12	H	0.131
13	H	0.125
14	H	0.103
15	H	0.238

	x	y	z	Total
	1.181	0.719	0.805	1.600
CHELPG
AIM
ESP

	x	y	z
x	7.967	-0.194	-0.027
y	-0.194	7.916	0.027
z	-0.027	0.027	6.877

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/6-311G**

States and conformations

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