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	hartrees
Energy at 0K	-233.685536
Energy at 298.15K	-233.696782
HF Energy	-233.685536
Nuclear repulsion energy	193.547765

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3913	3741	24.06
2	A	3127	2990	39.38
3	A	3123	2985	23.69
4	A	3114	2977	54.74
5	A	3105	2969	26.99
6	A	3097	2961	27.91
7	A	3056	2922	19.50
8	A	3044	2910	22.08
9	A	3035	2902	26.90
10	A	2989	2857	50.33
11	A	1521	1454	14.38
12	A	1513	1446	6.01
13	A	1505	1439	3.18
14	A	1498	1432	3.31
15	A	1489	1423	0.48
16	A	1436	1372	21.28
17	A	1420	1357	3.75
18	A	1411	1349	18.63
19	A	1398	1336	6.62
20	A	1369	1309	4.87
21	A	1338	1279	0.46
22	A	1255	1200	13.14
23	A	1205	1152	0.52
24	A	1168	1117	1.37
25	A	1127	1077	2.95
26	A	1101	1052	128.32
27	A	981	938	0.14
28	A	955	913	5.05
29	A	934	893	0.67
30	A	908	868	8.09
31	A	826	789	6.07
32	A	497	475	5.55
33	A	422	403	0.70
34	A	365	349	4.45
35	A	298	285	91.59
36	A	268	257	2.99
37	A	246	235	27.51
38	A	215	205	0.63
39	A	111	106	3.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.449	0.004	-0.348
C2	-0.778	-0.690	0.237
C3	1.710	-0.767	0.029
C4	0.537	1.458	0.105
O5	-2.003	-0.112	-0.159
H6	0.337	-0.012	-1.436
H7	1.658	-1.803	-0.312
H8	2.594	-0.311	-0.416
H9	1.850	-0.777	1.113
H10	-0.338	2.030	-0.209
H11	0.619	1.522	1.193
H12	1.414	1.945	-0.322
H13	-0.806	-1.723	-0.112
H14	-0.687	-0.720	1.331
H15	-2.123	0.713	0.307

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5263	1.5257	1.5255	2.4626	1.0930	2.1746	2.1696	2.1699	2.1772	2.1702	2.1676	2.1487	2.1530	2.7476
C2	1.5263		2.4974	2.5222	1.4118	2.1213	2.7334	3.4555	2.7711	2.7909	2.7856	3.4728	1.0909	1.0985	1.9454
C3	1.5257	2.4974		2.5169	3.7754	2.1449	1.0911	1.0902	1.0926	3.4746	2.7906	2.7512	2.6955	2.7278	4.1186
C4	1.5255	2.5222	2.5169		2.9985	2.1388	3.4734	2.7632	2.7815	1.0909	1.0934	1.0902	3.4605	2.7833	2.7701
O5	2.4626	1.4118	3.7754	2.9985		2.6680	4.0358	4.6094	4.1120	2.7140	3.3732	3.9924	2.0075	2.0795	0.9558
H6	1.0930	2.1213	2.1449	2.1388	2.6680		2.4931	2.4951	3.0607	2.4755	3.0568	2.4958	2.4472	3.0339	3.1012
H7	2.1746	2.7334	1.0911	3.4734	4.0358	2.4931		1.7641	1.7654	4.3221	3.7946	3.7559	2.4739	3.0608	4.5838
H8	2.1696	3.4555	1.0902	2.7632	4.6094	2.4951	1.7641		1.7627	3.7577	3.1389	2.5483	3.6950	3.7396	4.8816
H9	2.1699	2.7711	1.0926	2.7815	4.1120	3.0607	1.7654	1.7627		3.7962	2.6094	3.1082	3.0744	2.5467	4.3193
H10	2.1772	2.7909	3.4746	1.0909	2.7140	2.4755	4.3221	3.7577	3.7962		1.7719	1.7574	3.7834	3.1709	2.2777
H11	2.1702	2.7856	2.7906	1.0934	3.3732	3.0568	3.7946	3.1389	2.6094	1.7719		1.7631	3.7774	2.5984	2.9933
H12	2.1676	3.4728	2.7512	1.0902	3.9924	2.4958	3.7559	2.5483	3.1082	1.7574	1.7631		4.2933	3.7750	3.7982
H13	2.1487	1.0909	2.6955	3.4605	2.0075	2.4472	2.4739	3.6950	3.0744	3.7834	3.7774	4.2933		1.7617	2.8011
H14	2.1530	1.0985	2.7278	2.7833	2.0795	3.0339	3.0608	3.7396	2.5467	3.1709	2.5984	3.7750	1.7617		2.2729
H15	2.7476	1.9454	4.1186	2.7701	0.9558	3.1012	4.5838	4.8816	4.3193	2.2777	2.9933	3.7982	2.8011	2.2729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.835	C1	C2	H13	109.242
C1	C2	H14	109.141	C1	C3	H7	111.315
C1	C3	H8	110.976	C1	C3	H9	110.850
C1	C4	H10	111.555	C1	C4	H11	110.841
C1	C4	H12	110.830	C2	C1	C3	109.825
C2	C1	C4	111.473	C2	C1	H6	107.002
C2	O5	H15	108.986	C3	C1	C4	111.154
C3	C1	H6	108.853	C4	C1	H6	108.399
O5	C2	H13	105.954	O5	C2	H14	111.256
H7	C3	H8	107.947	H7	C3	H9	107.886
H8	C3	H9	107.717	H10	C4	H11	108.415
H10	C4	H12	107.359	H11	C4	H12	107.682
H13	C2	H14	107.149

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

using model chemistry: wB97X-D/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	-0.065
2	C	0.017
3	C	-0.298
4	C	-0.316
5	O	-0.335
6	H	0.100
7	H	0.096
8	H	0.096
9	H	0.086
10	H	0.090
11	H	0.093
12	H	0.099
13	H	0.089
14	H	0.060
15	H	0.189

	x	y	z	Total
	1.164	0.729	0.760	1.569
CHELPG
AIM
ESP

	x	y	z
x	8.393	-0.178	-0.009
y	-0.178	8.256	0.017
z	-0.009	0.017	7.204

<r²>	144.342
(<r²>)^1/2	12.014

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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