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	hartrees
Energy at 0K	-233.771323
Energy at 298.15K	-233.782462
HF Energy	-233.771323
Nuclear repulsion energy	192.752611

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3839	3695	22.59
2	A	3092	2976	42.63
3	A	3087	2972	32.28
4	A	3082	2967	57.14
5	A	3075	2960	22.16
6	A	3071	2956	19.72
7	A	3024	2911	34.48
8	A	3017	2905	25.98
9	A	3013	2901	11.46
10	A	2971	2860	43.30
11	A	1516	1459	13.94
12	A	1506	1450	5.22
13	A	1503	1447	0.31
14	A	1496	1440	3.66
15	A	1489	1433	0.70
16	A	1430	1376	18.14
17	A	1409	1356	7.34
18	A	1404	1351	11.33
19	A	1385	1333	2.45
20	A	1368	1317	8.33
21	A	1328	1279	0.26
22	A	1244	1197	14.72
23	A	1194	1149	0.99
24	A	1155	1112	3.66
25	A	1110	1069	10.96
26	A	1058	1018	118.71
27	A	969	932	0.61
28	A	944	909	7.28
29	A	930	895	0.58
30	A	903	869	6.90
31	A	813	782	5.76
32	A	488	469	4.69
33	A	417	402	0.73
34	A	354	341	1.10
35	A	272	262	56.29
36	A	255	245	18.61
37	A	236	227	49.70
38	A	219	210	0.87
39	A	122	117	3.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.451	0.004	-0.343
C2	-0.786	-0.684	0.244
C3	1.713	-0.781	0.025
C4	0.556	1.465	0.105
O5	-2.019	-0.111	-0.164
H6	0.336	-0.012	-1.431
H7	1.652	-1.817	-0.315
H8	2.599	-0.335	-0.429
H9	1.867	-0.794	1.107
H10	-0.313	2.046	-0.206
H11	0.644	1.535	1.193
H12	1.436	1.943	-0.328
H13	-0.815	-1.721	-0.094
H14	-0.705	-0.705	1.340
H15	-2.156	0.722	0.290

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5324	1.5314	1.5311	2.4795	1.0941	2.1817	2.1763	2.1778	2.1844	2.1772	2.1746	2.1542	2.1608	2.7777
C2	1.5324		2.5105	2.5367	1.4199	2.1245	2.7457	3.4688	2.7917	2.8067	2.8050	3.4875	1.0913	1.0986	1.9638
C3	1.5314	2.5105		2.5279	3.7968	2.1466	1.0917	1.0908	1.0929	3.4864	2.8063	2.7614	2.6994	2.7532	4.1599
C4	1.5311	2.5367	2.5279		3.0311	2.1423	3.4853	2.7746	2.7968	1.0913	1.0938	1.0909	3.4736	2.7961	2.8184
O5	2.4795	1.4199	3.7968	3.0311		2.6755	4.0508	4.6314	4.1454	2.7505	3.4126	4.0228	2.0118	2.0839	0.9589
H6	1.0941	2.1245	2.1466	2.1423	2.6755		2.4970	2.4964	3.0651	2.4813	3.0619	2.5004	2.4555	3.0391	3.1162
H7	2.1817	2.7457	1.0917	3.4853	4.0508	2.4970		1.7628	1.7647	4.3356	3.8116	3.7667	2.4780	3.0865	4.6168
H8	2.1763	3.4688	1.0908	2.7746	4.6314	2.4964	1.7628		1.7619	3.7685	3.1547	2.5603	3.6995	3.7654	4.9245
H9	2.1778	2.7917	1.0929	2.7968	4.1454	3.0651	1.7647	1.7619		3.8135	2.6321	3.1201	3.0808	2.5836	4.3764
H10	2.1844	2.8067	3.4864	1.0913	2.7505	2.4813	4.3356	3.7685	3.8135		1.7709	1.7561	3.8018	3.1795	2.3231
H11	2.1772	2.8050	2.8063	1.0938	3.4126	3.0619	3.8116	3.1547	2.6321	1.7709		1.7624	3.7929	2.6185	3.0527
H12	2.1746	3.4875	2.7614	1.0909	4.0228	2.5004	3.7667	2.5603	3.1201	1.7561	1.7624		4.3063	3.7909	3.8440
H13	2.1542	1.0913	2.6994	3.4736	2.0118	2.4555	2.4780	3.6995	3.0808	3.8018	3.7929	4.3063		1.7605	2.8135
H14	2.1608	1.0986	2.7532	2.7961	2.0839	3.0391	3.0865	3.7654	2.5836	3.1795	2.6185	3.7909	1.7605		2.2901
H15	2.7777	1.9638	4.1599	2.8184	0.9589	3.1162	4.6168	4.9245	4.3764	2.3231	3.0527	3.8440	2.8135	2.2901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	114.200	C1	C2	H13	109.231
C1	C2	H14	109.320	C1	C3	H7	111.450
C1	C3	H8	111.075	C1	C3	H9	111.068
C1	C4	H10	111.718	C1	C4	H11	110.987
C1	C4	H12	110.953	C2	C1	C3	110.054
C2	C1	C4	111.798	C2	C1	H6	106.784
C2	O5	H15	109.770	C3	C1	C4	111.264
C3	C1	H6	108.542	C4	C1	H6	108.226
O5	C2	H13	105.738	O5	C2	H14	111.032
H7	C3	H8	107.737	H7	C3	H9	107.758
H8	C3	H9	107.578	H10	C4	H11	108.280
H10	C4	H12	107.175	H11	C4	H12	107.544
H13	C2	H14	107.014

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

using model chemistry: B3LYP/Def2TZVPP

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	0.060
2	C	0.022
3	C	-0.271
4	C	-0.280
5	O	-0.352
6	H	0.036
7	H	0.083
8	H	0.083
9	H	0.072
10	H	0.072
11	H	0.074
12	H	0.082
13	H	0.080
14	H	0.063
15	H	0.178

	x	y	z	Total
	1.201	0.733	0.779	1.608
CHELPG
AIM
ESP

	x	y	z
x	8.747	-0.189	-0.006
y	-0.189	8.517	0.009
z	-0.006	0.009	7.398

<r²>	145.996
(<r²>)^1/2	12.083

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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