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	hartrees
Energy at 0K	-233.649017
Energy at 298.15K	-233.660205
Nuclear repulsion energy	193.111320

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3872	3729	21.90
2	A	3108	2993	43.52
3	A	3104	2989	22.44
4	A	3097	2983	64.73
5	A	3091	2977	21.28
6	A	3083	2970	24.31
7	A	3030	2919	35.12
8	A	3025	2914	11.59
9	A	3020	2908	25.22
10	A	2969	2859	52.62
11	A	1511	1455	15.75
12	A	1500	1445	6.60
13	A	1497	1442	0.40
14	A	1488	1433	5.19
15	A	1481	1427	0.93
16	A	1423	1370	28.12
17	A	1406	1354	4.73
18	A	1397	1346	17.34
19	A	1387	1336	2.48
20	A	1363	1313	3.10
21	A	1319	1271	0.20
22	A	1244	1198	14.09
23	A	1195	1151	0.80
24	A	1158	1115	1.76
25	A	1119	1078	3.56
26	A	1084	1044	127.04
27	A	968	933	0.11
28	A	948	913	6.03
29	A	925	891	0.45
30	A	900	867	7.77
31	A	819	789	6.84
32	A	490	472	7.26
33	A	415	400	1.61
34	A	352	339	5.00
35	A	293	282	102.18
36	A	258	249	0.98
37	A	244	235	27.22
38	A	220	211	0.37
39	A	118	113	3.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.451	0.005	-0.345
C2	-0.777	-0.700	0.233
C3	1.718	-0.763	0.029
C4	0.528	1.463	0.105
O5	-2.009	-0.115	-0.154
H6	0.340	-0.011	-1.437
H7	1.673	-1.801	-0.313
H8	2.605	-0.304	-0.418
H9	1.866	-0.775	1.115
H10	-0.352	2.030	-0.215
H11	0.605	1.535	1.197
H12	1.402	1.963	-0.321
H13	-0.814	-1.731	-0.130
H14	-0.689	-0.745	1.332
H15	-2.083	0.733	0.289

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5299	1.5276	1.5278	2.4706	1.0978	2.1806	2.1769	2.1774	2.1826	2.1779	2.1769	2.1584	2.1619	2.7116
C2	1.5299		2.5048	2.5291	1.4176	2.1249	2.7413	3.4672	2.7875	2.7992	2.7990	3.4853	1.0938	1.1026	1.9391
C3	1.5276	2.5048		2.5247	3.7876	2.1479	1.0945	1.0937	1.0961	3.4846	2.8076	2.7657	2.7153	2.7375	4.0927
C4	1.5278	2.5291	2.5247		2.9985	2.1409	3.4842	2.7769	2.7960	1.0945	1.0969	1.0937	3.4718	2.8032	2.7165
O5	2.4706	1.4176	3.7876	2.9985		2.6788	4.0528	4.6254	4.1307	2.7114	3.3736	3.9976	2.0105	2.0847	0.9597
H6	1.0978	2.1249	2.1479	2.1409	2.6788		2.4995	2.5005	3.0700	2.4769	3.0654	2.5035	2.4497	3.0438	3.0664
H7	2.1806	2.7413	1.0945	3.4842	4.0528	2.4995		1.7667	1.7688	4.3345	3.8145	3.7738	2.4940	3.0658	4.5704
H8	2.1769	3.4672	1.0937	2.7769	4.6254	2.5005	1.7667		1.7659	3.7725	3.1611	2.5682	3.7154	3.7561	4.8528
H9	2.1774	2.7875	1.0961	2.7960	4.1307	3.0700	1.7688	1.7659		3.8152	2.6331	3.1259	3.1053	2.5647	4.3067
H10	2.1826	2.7992	3.4846	1.0945	2.7114	2.4769	4.3345	3.7725	3.8152		1.7761	1.7583	3.7903	3.1948	2.2210
H11	2.1779	2.7990	2.8076	1.0969	3.3736	3.0654	3.8145	3.1611	2.6331	1.7761		1.7668	3.7999	2.6252	2.9479
H12	2.1769	3.4853	2.7657	1.0937	3.9976	2.5035	3.7738	2.5682	3.1259	1.7583	1.7668		4.3116	3.7994	3.7454
H13	2.1584	1.0938	2.7153	3.4718	2.0105	2.4497	2.4940	3.7154	3.1053	3.7903	3.7999	4.3116		1.7673	2.8032
H14	2.1619	1.1026	2.7375	2.8032	2.0847	3.0438	3.0658	3.7561	2.5647	3.1948	2.6252	3.7994	1.7673		2.2830
H15	2.7116	1.9391	4.0927	2.7165	0.9597	3.0664	4.5704	4.8528	4.3067	2.2210	2.9479	3.7454	2.8032	2.2830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.846	C1	C2	H13	109.581
C1	C2	H14	109.342	C1	C3	H7	111.461
C1	C3	H8	111.219	C1	C3	H9	111.107
C1	C4	H10	111.607	C1	C4	H11	111.091
C1	C4	H12	111.202	C2	C1	C3	110.013
C2	C1	C4	111.610	C2	C1	H6	106.774
C2	O5	H15	107.753	C3	C1	C4	111.444
C3	C1	H6	108.688	C4	C1	H6	108.141
O5	C2	H13	105.641	O5	C2	H14	111.010
H7	C3	H8	107.677	H7	C3	H9	107.691
H8	C3	H9	107.499	H10	C4	H11	108.288
H10	C4	H12	106.938	H11	C4	H12	107.516
H13	C2	H14	107.151

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

using model chemistry: B3PW91/6-311G**

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	0.001
3	C	-0.317
4	C	-0.335
5	O	-0.397
6	H	0.137
7	H	0.122
8	H	0.124
9	H	0.115
10	H	0.112
11	H	0.117
12	H	0.129
13	H	0.122
14	H	0.100
15	H	0.237

	x	y	z	Total
	1.173	0.734	0.829	1.613
CHELPG
AIM
ESP

	x	y	z
x	7.978	-0.198	-0.026
y	-0.198	7.914	0.026
z	-0.026	0.026	6.868

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/6-311G**

States and conformations

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