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	hartrees
Energy at 0K	-233.547602
Energy at 298.15K	-233.558802
HF Energy	-233.238390
Nuclear repulsion energy	193.277889

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3851	3695	23.83
2	A	3119	2993	41.79
3	A	3115	2989	24.19
4	A	3110	2984	62.66
5	A	3103	2977	18.84
6	A	3098	2972	19.79
7	A	3047	2923	31.40
8	A	3041	2918	13.18
9	A	3036	2912	22.71
10	A	2996	2875	43.62
11	A	1529	1467	13.00
12	A	1518	1457	5.04
13	A	1516	1454	0.23
14	A	1508	1447	3.81
15	A	1501	1440	0.70
16	A	1436	1377	19.87
17	A	1418	1360	6.58
18	A	1411	1353	12.70
19	A	1396	1339	2.93
20	A	1377	1321	6.66
21	A	1334	1280	0.24
22	A	1255	1204	13.24
23	A	1205	1156	0.48
24	A	1165	1117	3.59
25	A	1121	1076	9.30
26	A	1072	1028	115.30
27	A	977	937	0.20
28	A	954	915	7.95
29	A	935	897	0.12
30	A	909	872	6.78
31	A	822	789	5.71
32	A	491	471	4.98
33	A	418	401	0.78
34	A	354	340	2.01
35	A	277	266	67.33
36	A	261	251	1.31
37	A	238	228	51.25
38	A	218	210	2.65
39	A	122	117	3.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.450	0.004	-0.348
C2	-0.777	-0.691	0.239
C3	1.714	-0.767	0.028
C4	0.537	1.460	0.105
O5	-2.009	-0.114	-0.161
H6	0.336	-0.013	-1.435
H7	1.664	-1.802	-0.309
H8	2.597	-0.312	-0.420
H9	1.859	-0.774	1.110
H10	-0.339	2.029	-0.205
H11	0.621	1.524	1.192
H12	1.411	1.949	-0.324
H13	-0.805	-1.724	-0.107
H14	-0.687	-0.718	1.332
H15	-2.130	0.714	0.306

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5273	1.5277	1.5272	2.4689	1.0926	2.1765	2.1712	2.1713	2.1780	2.1706	2.1696	2.1488	2.1532	2.7548
C2	1.5273		2.5012	2.5239	1.4182	2.1213	2.7371	3.4583	2.7767	2.7907	2.7872	3.4746	1.0896	1.0970	1.9521
C3	1.5277	2.5012		2.5196	3.7848	2.1461	1.0902	1.0893	1.0914	3.4765	2.7919	2.7550	2.6981	2.7327	4.1291
C4	1.5272	2.5239	2.5196		3.0050	2.1401	3.4758	2.7671	2.7829	1.0898	1.0924	1.0894	3.4613	2.7832	2.7767
O5	2.4689	1.4182	3.7848	3.0050		2.6707	4.0449	4.6174	4.1241	2.7173	3.3811	3.9973	2.0113	2.0840	0.9585
H6	1.0926	2.1213	2.1461	2.1401	2.6707		2.4958	2.4956	3.0610	2.4775	3.0567	2.4978	2.4476	3.0328	3.1052
H7	2.1765	2.7371	1.0902	3.4758	4.0449	2.4958		1.7619	1.7633	4.3243	3.7949	3.7596	2.4779	3.0649	4.5939
H8	2.1712	3.4583	1.0893	2.7671	4.6174	2.4956	1.7619		1.7606	3.7609	3.1418	2.5547	3.6962	3.7439	4.8912
H9	2.1713	2.7767	1.0914	2.7829	4.1241	3.0610	1.7633	1.7606		3.7966	2.6106	3.1094	3.0783	2.5555	4.3324
H10	2.1780	2.7907	3.4765	1.0898	2.7173	2.4775	4.3243	3.7609	3.7966		1.7694	1.7557	3.7830	3.1672	2.2800
H11	2.1706	2.7872	2.7919	1.0924	3.3811	3.0567	3.7949	3.1418	2.6106	1.7694		1.7613	3.7772	2.5992	3.0019
H12	2.1696	3.4746	2.7550	1.0894	3.9973	2.4978	3.7596	2.5547	3.1094	1.7557	1.7613		4.2948	3.7755	3.8027
H13	2.1488	1.0896	2.6981	3.4613	2.0113	2.4476	2.4779	3.6962	3.0783	3.7830	3.7772	4.2948		1.7597	2.8057
H14	2.1532	1.0970	2.7327	2.7832	2.0840	3.0328	3.0649	3.7439	2.5555	3.1672	2.5992	3.7755	1.7597		2.2777
H15	2.7548	1.9521	4.1291	2.7767	0.9585	3.1052	4.5939	4.8912	4.3324	2.2800	3.0019	3.8027	2.8057	2.2777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.840	C1	C2	H13	109.249
C1	C2	H14	109.160	C1	C3	H7	111.381
C1	C3	H8	111.015	C1	C3	H9	110.897
C1	C4	H10	111.571	C1	C4	H11	110.820
C1	C4	H12	110.924	C2	C1	C3	109.913
C2	C1	C4	111.441	C2	C1	H6	106.957
C2	O5	H15	108.895	C3	C1	C4	111.134
C3	C1	H6	108.844	C4	C1	H6	108.416
O5	C2	H13	105.900	O5	C2	H14	111.257
H7	C3	H8	107.872	H7	C3	H9	107.847
H8	C3	H9	107.672	H10	C4	H11	108.354
H10	C4	H12	107.350	H11	C4	H12	107.660
H13	C2	H14	107.169

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

using model chemistry: B2PLYP/cc-pVTZ

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	-0.050
2	C	-0.008
3	C	-0.342
4	C	-0.354
5	O	-0.353
6	H	0.105
7	H	0.108
8	H	0.110
9	H	0.097
10	H	0.098
11	H	0.101
12	H	0.113
13	H	0.106
14	H	0.066
15	H	0.204

	x	y	z	Total
	1.163	0.708	0.780	1.569
CHELPG
AIM
ESP

	x	y	z
x	8.439	-0.195	-0.016
y	-0.195	8.276	0.017
z	-0.016	0.017	7.169

<r²>	145.028
(<r²>)^1/2	12.043

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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