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	hartrees
Energy at 0K	-233.613087
Energy at 298.15K	-233.624147
HF Energy	-233.613087
Nuclear repulsion energy	192.296958

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3769	3720	15.17
2	A	3040	3001	46.98
3	A	3035	2995	42.24
4	A	3030	2990	50.87
5	A	3022	2983	30.04
6	A	3015	2976	26.53
7	A	2966	2928	37.66
8	A	2960	2921	26.79
9	A	2956	2918	20.59
10	A	2903	2865	51.73
11	A	1487	1468	13.32
12	A	1477	1458	4.99
13	A	1471	1452	0.89
14	A	1466	1447	2.89
15	A	1458	1439	0.72
16	A	1398	1380	20.29
17	A	1378	1360	11.87
18	A	1370	1352	4.65
19	A	1350	1332	1.96
20	A	1333	1316	6.23
21	A	1293	1277	0.23
22	A	1216	1200	13.42
23	A	1165	1150	1.06
24	A	1130	1115	3.75
25	A	1087	1072	7.97
26	A	1019	1005	121.65
27	A	948	936	0.94
28	A	922	910	7.23
29	A	908	896	0.80
30	A	884	872	5.90
31	A	795	784	5.69
32	A	479	472	4.45
33	A	412	407	0.94
34	A	352	348	0.71
35	A	276	272	64.92
36	A	247	244	16.25
37	A	238	235	34.44
38	A	214	212	0.46
39	A	115	114	2.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.450	0.005	-0.349
C2	-0.784	-0.683	0.251
C3	1.710	-0.787	0.020
C4	0.563	1.464	0.109
O5	-2.031	-0.113	-0.157
H6	0.329	-0.010	-1.441
H7	1.648	-1.824	-0.328
H8	2.602	-0.336	-0.427
H9	1.857	-0.806	1.107
H10	-0.306	2.058	-0.196
H11	0.652	1.522	1.202
H12	1.447	1.943	-0.323
H13	-0.824	-1.726	-0.079
H14	-0.702	-0.686	1.352
H15	-2.086	0.779	0.204

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5344	1.5337	1.5330	2.4907	1.0989	2.1867	2.1808	2.1807	2.1932	2.1788	2.1801	2.1657	2.1664	2.7085
C2	1.5344		2.5075	2.5378	1.4300	2.1342	2.7485	3.4711	2.7790	2.8179	2.7983	3.4933	1.0952	1.1038	1.9577
C3	1.5337	2.5075		2.5280	3.8056	2.1552	1.0956	1.0949	1.0971	3.4939	2.8018	2.7641	2.7043	2.7569	4.1110
C4	1.5330	2.5378	2.5280		3.0469	2.1509	3.4898	2.7720	2.7967	1.0959	1.0978	1.0950	3.4831	2.7865	2.7378
O5	2.4907	1.4300	3.8056	3.0469		2.6887	4.0609	4.6464	4.1463	2.7734	3.4237	4.0439	2.0161	2.0910	0.9638
H6	1.0989	2.1342	2.1552	2.1509	2.6887		2.5039	2.5103	3.0754	2.4955	3.0714	2.5124	2.4757	3.0525	3.0271
H7	2.1867	2.7485	1.0956	3.4898	4.0609	2.5039		1.7710	1.7720	4.3482	3.8120	3.7725	2.4862	3.1042	4.5829
H8	2.1808	3.4711	1.0949	2.7720	4.6464	2.5103	1.7710		1.7688	3.7737	3.1473	2.5567	3.7138	3.7683	4.8604
H9	2.1807	2.7790	1.0971	2.7967	4.1463	3.0754	1.7720	1.7688		3.8182	2.6232	3.1256	3.0723	2.5727	4.3444
H10	2.1932	2.8179	3.4939	1.0959	2.7734	2.4955	4.3482	3.7737	3.8182		1.7774	1.7616	3.8213	3.1757	2.2288
H11	2.1788	2.7983	2.8018	1.0978	3.4237	3.0714	3.8120	3.1473	2.6232	1.7774		1.7700	3.7912	2.5952	3.0081
H12	2.1801	3.4933	2.7641	1.0950	4.0439	2.5124	3.7725	2.5567	3.1256	1.7616	1.7700		4.3220	3.7862	3.7578
H13	2.1657	1.0952	2.7043	3.4831	2.0161	2.4757	2.4862	3.7138	3.0723	3.8213	3.7912	4.3220		1.7730	2.8192
H14	2.1664	1.1038	2.7569	2.7865	2.0910	3.0525	3.1042	3.7683	2.5727	3.1757	2.5952	3.7862	1.7730		2.3195
H15	2.7085	1.9577	4.1110	2.7378	0.9638	3.0271	4.5829	4.8604	4.3444	2.2288	3.0081	3.7578	2.8192	2.3195

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	114.329	C1	C2	H13	109.254
C1	C2	H14	109.079	C1	C3	H7	111.434
C1	C3	H8	111.039	C1	C3	H9	110.920
C1	C4	H10	111.754	C1	C4	H11	110.819
C1	C4	H12	110.910	C2	C1	C3	109.867
C2	C1	C4	111.646	C2	C1	H6	106.977
C2	O5	H15	109.153	C3	C1	C4	111.104
C3	C1	H6	108.708	C4	C1	H6	108.397
O5	C2	H13	105.733	O5	C2	H14	111.081
H7	C3	H8	107.845	H7	C3	H9	107.806
H8	C3	H9	107.632	H10	C4	H11	108.329
H10	C4	H12	107.251	H11	C4	H12	107.604
H13	C2	H14	107.065

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.072
2	C	0.196
3	C	-0.390
4	C	-0.377
5	O	-0.598
6	H	0.104
7	H	0.119
8	H	0.118
9	H	0.130
10	H	0.115
11	H	0.131
12	H	0.118
13	H	0.096
14	H	0.109
15	H	0.202

	x	y	z	Total
	1.330	0.743	0.674	1.665
CHELPG
AIM
ESP

	x	y	z
x	9.428	-0.187	0.017
y	-0.187	9.018	-0.054
z	0.017	-0.054	7.835

<r²>	146.487
(<r²>)^1/2	12.103

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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