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	hartrees
Energy at 0K	-233.595664
Energy at 298.15K	-233.606875
Nuclear repulsion energy	192.939915

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3867	3706	15.29
2	A	3131	3001	40.89
3	A	3128	2998	17.97
4	A	3120	2990	56.38
5	A	3114	2985	20.50
6	A	3095	2966	32.21
7	A	3048	2922	29.09
8	A	3043	2916	13.10
9	A	3037	2911	26.89
10	A	2978	2854	55.66
11	A	1525	1461	12.46
12	A	1514	1451	4.98
13	A	1509	1446	0.24
14	A	1502	1439	4.94
15	A	1495	1433	0.59
16	A	1433	1373	22.09
17	A	1416	1357	4.30
18	A	1410	1351	20.99
19	A	1396	1338	3.64
20	A	1369	1312	4.10
21	A	1325	1270	0.99
22	A	1249	1197	13.64
23	A	1200	1150	0.95
24	A	1163	1115	1.08
25	A	1124	1077	0.10
26	A	1095	1049	132.63
27	A	973	932	0.12
28	A	952	913	5.79
29	A	930	891	0.59
30	A	902	864	9.38
31	A	822	788	6.83
32	A	491	471	7.06
33	A	417	400	2.56
34	A	356	341	12.61
35	A	310	297	99.09
36	A	260	249	1.89
37	A	246	236	27.60
38	A	223	214	0.61
39	A	121	116	3.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.452	0.005	-0.346
C2	-0.780	-0.699	0.232
C3	1.719	-0.764	0.030
C4	0.529	1.464	0.105
O5	-2.010	-0.114	-0.155
H6	0.343	-0.010	-1.439
H7	1.677	-1.802	-0.317
H8	2.608	-0.302	-0.410
H9	1.862	-0.782	1.118
H10	-0.354	2.029	-0.212
H11	0.611	1.537	1.197
H12	1.403	1.965	-0.324
H13	-0.815	-1.732	-0.131
H14	-0.689	-0.749	1.331
H15	-2.090	0.728	0.305

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5321	1.5289	1.5291	2.4726	1.0989	2.1832	2.1789	2.1795	2.1834	2.1804	2.1792	2.1606	2.1640	2.7220
C2	1.5321		2.5081	2.5315	1.4162	2.1281	2.7488	3.4716	2.7880	2.7973	2.8047	3.4890	1.0957	1.1043	1.9387
C3	1.5289	2.5081		2.5267	3.7901	2.1501	1.0956	1.0947	1.0970	3.4870	2.8079	2.7705	2.7176	2.7371	4.1001
C4	1.5291	2.5315	2.5267		3.0010	2.1426	3.4875	2.7758	2.8014	1.0955	1.0978	1.0948	3.4752	2.8078	2.7278
O5	2.4726	1.4162	3.7901	3.0010		2.6828	4.0588	4.6295	4.1306	2.7097	3.3800	4.0001	2.0120	2.0876	0.9630
H6	1.0989	2.1281	2.1501	2.1426	2.6828		2.5007	2.5055	3.0731	2.4799	3.0685	2.5038	2.4531	3.0474	3.0831
H7	2.1832	2.7488	1.0956	3.4875	4.0588	2.5007		1.7685	1.7699	4.3380	3.8183	3.7778	2.5000	3.0699	4.5805
H8	2.1789	3.4716	1.0947	2.7758	4.6295	2.5055	1.7685		1.7671	3.7746	3.1551	2.5694	3.7207	3.7556	4.8628
H9	2.1795	2.7880	1.0970	2.8014	4.1306	3.0731	1.7699	1.7671		3.8191	2.6365	3.1370	3.1031	2.5601	4.3083
H10	2.1834	2.7973	3.4870	1.0955	2.7097	2.4799	4.3380	3.7746	3.8191		1.7775	1.7609	3.7908	3.1960	2.2306
H11	2.1804	2.8047	2.8079	1.0978	3.3800	3.0685	3.8183	3.1551	2.6365	1.7775		1.7677	3.8060	2.6328	2.9571
H12	2.1792	3.4890	2.7705	1.0948	4.0001	2.5038	3.7778	2.5694	3.1370	1.7609	1.7677		4.3160	3.8055	3.7582
H13	2.1606	1.0957	2.7176	3.4752	2.0120	2.4531	2.5000	3.7207	3.1031	3.7908	3.8060	4.3160		1.7671	2.8054
H14	2.1640	1.1043	2.7371	2.8078	2.0876	3.0474	3.0699	3.7556	2.5601	3.1960	2.6328	3.8055	1.7671		2.2799
H15	2.7220	1.9387	4.1001	2.7278	0.9630	3.0831	4.5805	4.8628	4.3083	2.2306	2.9571	3.7582	2.8054	2.2799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.940	C1	C2	H13	109.491
C1	C2	H14	109.254	C1	C3	H7	111.513
C1	C3	H8	111.219	C1	C3	H9	111.123
C1	C4	H10	111.522	C1	C4	H11	111.141
C1	C4	H12	111.227	C2	C1	C3	110.043
C2	C1	C4	111.573	C2	C1	H6	106.808
C2	O5	H15	107.623	C3	C1	C4	111.430
C3	C1	H6	108.701	C4	C1	H6	108.116
O5	C2	H13	105.742	O5	C2	H14	111.241
H7	C3	H8	107.688	H7	C3	H9	107.648
H8	C3	H9	107.458	H10	C4	H11	108.271
H10	C4	H12	107.026	H11	C4	H12	107.457
H13	C2	H14	106.880

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

using model chemistry: B3PW91/6-31G**

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	-0.125
2	C	0.023
3	C	-0.384
4	C	-0.394
5	O	-0.552
6	H	0.132
7	H	0.128
8	H	0.129
9	H	0.124
10	H	0.120
11	H	0.122
12	H	0.134
13	H	0.128
14	H	0.096
15	H	0.318

	x	y	z	Total
	1.138	0.764	0.869	1.623
CHELPG
AIM
ESP

	x	y	z
x	7.428	-0.188	-0.007
y	-0.188	7.345	0.069
z	-0.007	0.069	6.412

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/6-31G**

States and conformations

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