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	hartrees
Energy at 0K	-233.619830
Energy at 298.15K	-233.631067
HF Energy	-233.619830
Nuclear repulsion energy	192.878979

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3929	3743	25.74
2	A	3143	2994	42.12
3	A	3138	2990	23.95
4	A	3130	2981	62.41
5	A	3121	2973	18.47
6	A	3119	2971	33.98
7	A	3068	2923	19.45
8	A	3053	2908	28.55
9	A	3043	2899	32.47
10	A	3002	2860	54.21
11	A	1528	1455	17.13
12	A	1516	1444	8.28
13	A	1509	1438	3.28
14	A	1504	1432	4.78
15	A	1493	1423	0.55
16	A	1440	1372	24.23
17	A	1426	1358	2.59
18	A	1418	1351	20.39
19	A	1391	1325	4.12
20	A	1366	1302	4.58
21	A	1335	1272	0.64
22	A	1248	1189	13.18
23	A	1205	1148	0.38
24	A	1168	1113	0.86
25	A	1123	1070	0.29
26	A	1106	1054	143.07
27	A	981	934	0.08
28	A	957	912	5.37
29	A	936	892	0.81
30	A	909	866	8.06
31	A	827	787	6.93
32	A	498	474	5.91
33	A	426	406	0.89
34	A	368	350	3.21
35	A	289	275	117.70
36	A	268	255	1.16
37	A	245	233	32.03
38	A	219	209	1.54
39	A	111	106	3.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.450	0.004	-0.349
C2	-0.784	-0.688	0.238
C3	1.711	-0.777	0.029
C4	0.550	1.463	0.105
O5	-2.012	-0.109	-0.160
H6	0.338	-0.011	-1.441
H7	1.655	-1.816	-0.313
H8	2.601	-0.324	-0.419
H9	1.855	-0.788	1.116
H10	-0.317	2.049	-0.219
H11	0.624	1.528	1.199
H12	1.439	1.941	-0.316
H13	-0.818	-1.726	-0.110
H14	-0.697	-0.716	1.337
H15	-2.142	0.723	0.302

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5319	1.5310	1.5310	2.4723	1.0976	2.1835	2.1769	2.1791	2.1876	2.1790	2.1753	2.1581	2.1626	2.7672
C2	1.5319		2.5052	2.5347	1.4156	2.1297	2.7428	3.4670	2.7827	2.8143	2.7960	3.4878	1.0946	1.1024	1.9596
C3	1.5310	2.5052		2.5243	3.7878	2.1523	1.0954	1.0944	1.0969	3.4871	2.8044	2.7535	2.7048	2.7413	4.1436
C4	1.5310	2.5347	2.5243		3.0177	2.1467	3.4856	2.7703	2.7912	1.0952	1.0978	1.0944	3.4763	2.7962	2.7986
O5	2.4723	1.4156	3.7878	3.0177		2.6786	4.0482	4.6255	4.1286	2.7451	3.3876	4.0179	2.0106	2.0827	0.9599
H6	1.0976	2.1297	2.1523	2.1467	2.6786		2.5029	2.5023	3.0730	2.4832	3.0689	2.5081	2.4590	3.0469	3.1185
H7	2.1835	2.7428	1.0954	3.4856	4.0482	2.5029		1.7700	1.7723	4.3400	3.8123	3.7636	2.4830	3.0766	4.6087
H8	2.1769	3.4670	1.0944	2.7703	4.6255	2.5023	1.7700		1.7691	3.7660	3.1554	2.5476	3.7079	3.7569	4.9100
H9	2.1791	2.7827	1.0969	2.7912	4.1286	3.0730	1.7723	1.7691		3.8138	2.6240	3.1099	3.0868	2.5626	4.3496
H10	2.1876	2.8143	3.4871	1.0952	2.7451	2.4832	4.3400	3.7660	3.8138		1.7791	1.7622	3.8093	3.1952	2.3155
H11	2.1790	2.7960	2.8044	1.0978	3.3876	3.0689	3.8123	3.1554	2.6240	1.7791		1.7693	3.7920	2.6077	3.0171
H12	2.1753	3.4878	2.7535	1.0944	4.0179	2.5081	3.7636	2.5476	3.1099	1.7622	1.7693		4.3110	3.7892	3.8332
H13	2.1581	1.0946	2.7048	3.4763	2.0106	2.4590	2.4830	3.7079	3.0868	3.8093	3.7920	4.3110		1.7685	2.8136
H14	2.1626	1.1024	2.7413	2.7962	2.0827	3.0469	3.0766	3.7569	2.5626	3.1952	2.6077	3.7892	1.7685		2.2864
H15	2.7672	1.9596	4.1436	2.7986	0.9599	3.1185	4.6087	4.9100	4.3496	2.3155	3.0171	3.8332	2.8136	2.2864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.967	C1	C2	H13	109.380
C1	C2	H14	109.272	C1	C3	H7	111.393
C1	C3	H8	110.930	C1	C3	H9	110.952
C1	C4	H10	111.739	C1	C4	H11	110.888
C1	C4	H12	110.801	C2	C1	C3	109.756
C2	C1	C4	111.693	C2	C1	H6	107.019
C2	O5	H15	109.670	C3	C1	C4	111.053
C3	C1	H6	108.810	C4	C1	H6	108.376
O5	C2	H13	105.739	O5	C2	H14	111.001
H7	C3	H8	107.857	H7	C3	H9	107.879
H8	C3	H9	107.672	H10	C4	H11	108.439
H10	C4	H12	107.182	H11	C4	H12	107.618
H13	C2	H14	107.212

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

using model chemistry: wB97X-D/cc-pVDZ

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	0.069
2	C	-0.142
3	C	-0.559
4	C	-0.556
5	O	-0.525
6	H	0.161
7	H	0.155
8	H	0.158
9	H	0.155
10	H	0.146
11	H	0.157
12	H	0.161
13	H	0.147
14	H	0.127
15	H	0.345

	x	y	z	Total
	1.434	0.807	0.875	1.864
CHELPG
AIM
ESP

	x	y	z
x	8.245	-0.155	0.027
y	-0.155	8.027	-0.036
z	0.027	-0.036	7.161

<r²>	145.536
(<r²>)^1/2	12.064

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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