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	hartrees
Energy at 0K	-233.603695
Energy at 298.15K	-233.614851
Nuclear repulsion energy	193.071409

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3867	3718	18.12
2	A	3120	3000	36.04
3	A	3116	2996	19.47
4	A	3110	2990	51.06
5	A	3104	2984	18.22
6	A	3078	2959	31.50
7	A	3037	2920	31.94
8	A	3033	2916	9.90
9	A	3028	2911	23.87
10	A	2967	2852	50.43
11	A	1510	1451	11.48
12	A	1499	1441	4.60
13	A	1494	1436	0.23
14	A	1487	1429	4.21
15	A	1480	1423	0.44
16	A	1422	1368	27.93
17	A	1405	1351	8.58
18	A	1396	1342	8.40
19	A	1387	1334	4.27
20	A	1361	1309	3.19
21	A	1317	1266	0.99
22	A	1244	1196	11.45
23	A	1193	1147	0.67
24	A	1159	1114	0.98
25	A	1121	1078	0.15
26	A	1092	1049	124.42
27	A	968	931	0.11
28	A	948	911	5.06
29	A	922	886	0.45
30	A	896	861	7.69
31	A	819	788	5.73
32	A	488	469	5.83
33	A	411	395	1.97
34	A	351	337	6.10
35	A	296	285	85.36
36	A	257	247	1.00
37	A	238	229	30.16
38	A	218	210	1.21
39	A	118	114	3.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.451	0.005	-0.346
C2	-0.781	-0.695	0.234
C3	1.715	-0.768	0.028
C4	0.533	1.463	0.105
O5	-2.009	-0.115	-0.155
H6	0.340	-0.009	-1.439
H7	1.668	-1.806	-0.318
H8	2.606	-0.309	-0.413
H9	1.859	-0.786	1.116
H10	-0.348	2.033	-0.210
H11	0.615	1.535	1.198
H12	1.408	1.962	-0.323
H13	-0.815	-1.731	-0.124
H14	-0.690	-0.740	1.334
H15	-2.083	0.735	0.286

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5315	1.5283	1.5286	2.4706	1.0986	2.1822	2.1787	2.1786	2.1840	2.1797	2.1785	2.1598	2.1632	2.7121
C2	1.5315		2.5057	2.5301	1.4130	2.1280	2.7453	3.4697	2.7847	2.7981	2.8019	3.4876	1.0961	1.1043	1.9349
C3	1.5283	2.5057		2.5259	3.7856	2.1497	1.0954	1.0947	1.0970	3.4867	2.8069	2.7692	2.7115	2.7366	4.0930
C4	1.5286	2.5301	2.5259		3.0032	2.1424	3.4863	2.7760	2.7998	1.0954	1.0977	1.0947	3.4740	2.8030	2.7217
O5	2.4706	1.4130	3.7856	3.0032		2.6796	4.0509	4.6264	4.1264	2.7161	3.3819	4.0023	2.0095	2.0850	0.9598
H6	1.0986	2.1280	2.1497	2.1424	2.6796		2.5003	2.5058	3.0725	2.4808	3.0680	2.5041	2.4553	3.0471	3.0662
H7	2.1822	2.7453	1.0954	3.4863	4.0509	2.5003		1.7689	1.7695	4.3375	3.8165	3.7768	2.4919	3.0699	4.5710
H8	2.1787	3.4697	1.0947	2.7760	4.6264	2.5058	1.7689		1.7669	3.7750	3.1553	2.5690	3.7157	3.7546	4.8546
H9	2.1786	2.7847	1.0970	2.7998	4.1264	3.0725	1.7695	1.7669		3.8179	2.6346	3.1348	3.0948	2.5584	4.3063
H10	2.1840	2.7981	3.4867	1.0954	2.7161	2.4808	4.3375	3.7750	3.8179		1.7767	1.7609	3.7936	3.1922	2.2235
H11	2.1797	2.8019	2.8069	1.0977	3.3819	3.0680	3.8165	3.1553	2.6346	1.7767		1.7675	3.8019	2.6259	2.9587
H12	2.1785	3.4876	2.7692	1.0947	4.0023	2.5041	3.7768	2.5690	3.1348	1.7609	1.7675		4.3147	3.8008	3.7506
H13	2.1598	1.0961	2.7115	3.4740	2.0095	2.4553	2.4919	3.7157	3.0948	3.7936	3.8019	4.3147		1.7670	2.8026
H14	2.1632	1.1043	2.7366	2.8030	2.0850	3.0471	3.0699	3.7546	2.5584	3.1922	2.6259	3.8008	1.7670		2.2837
H15	2.7121	1.9349	4.0930	2.7217	0.9598	3.0662	4.5710	4.8546	4.3063	2.2235	2.9587	3.7506	2.8026	2.2837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	114.019	C1	C2	H13	109.447
C1	C2	H14	109.240	C1	C3	H7	111.482
C1	C3	H8	111.248	C1	C3	H9	111.103
C1	C4	H10	111.610	C1	C4	H11	111.128
C1	C4	H12	111.208	C2	C1	C3	109.953
C2	C1	C4	111.541	C2	C1	H6	106.860
C2	O5	H15	107.731	C3	C1	C4	111.437
C3	C1	H6	108.734	C4	C1	H6	108.151
O5	C2	H13	105.736	O5	C2	H14	111.251
H7	C3	H8	107.742	H7	C3	H9	107.625
H8	C3	H9	107.451	H10	C4	H11	108.219
H10	C4	H12	107.026	H11	C4	H12	107.449
H13	C2	H14	106.847

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

using model chemistry: B3PW91/6-31G(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	-0.028
2	C	-0.078
3	C	-0.451
4	C	-0.459
5	O	-0.451
6	H	0.114
7	H	0.138
8	H	0.139
9	H	0.136
10	H	0.131
11	H	0.133
12	H	0.143
13	H	0.130
14	H	0.102
15	H	0.301

	x	y	z	Total
	1.063	0.730	0.758	1.496
CHELPG
AIM
ESP

	x	y	z
x	7.692	-0.173	-0.019
y	-0.173	7.558	0.043
z	-0.019	0.043	6.554

<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(2df,p)

States and conformations

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