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	hartrees
Energy at 0K	-232.333090
Energy at 298.15K	-232.344401
Nuclear repulsion energy	192.382580

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3574	3412	2.19
2	A	3146	3004	37.44
3	A	3143	3000	13.85
4	A	3140	2997	56.34
5	A	3131	2988	20.89
6	A	3127	2985	7.60
7	A	3091	2950	5.03
8	A	3062	2923	16.09
9	A	3057	2919	22.14
10	A	3004	2868	47.93
11	A	1585	1513	19.97
12	A	1571	1499	8.59
13	A	1562	1492	5.28
14	A	1559	1488	2.49
15	A	1550	1479	0.87
16	A	1468	1402	13.43
17	A	1445	1380	19.56
18	A	1421	1356	6.51
19	A	1417	1352	2.45
20	A	1403	1339	17.46
21	A	1355	1294	0.23
22	A	1286	1228	13.45
23	A	1227	1171	4.07
24	A	1177	1124	5.53
25	A	1131	1080	4.17
26	A	1048	1001	81.48
27	A	1000	955	2.24
28	A	970	926	11.30
29	A	957	914	8.82
30	A	922	881	14.97
31	A	827	790	9.34
32	A	484	462	5.70
33	A	427	407	4.94
34	A	379	362	42.88
35	A	327	312	49.31
36	A	262	250	4.05
37	A	240	229	67.18
38	A	234	223	0.30
39	A	115	110	9.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.459	0.004	-0.367
C2	-0.749	-0.733	0.224
C3	1.748	-0.721	0.040
C4	0.478	1.463	0.105
O5	-2.015	-0.126	-0.148
H6	0.355	-0.013	-1.458
H7	1.738	-1.763	-0.300
H8	2.625	-0.228	-0.391
H9	1.857	-0.716	1.132
H10	-0.437	1.977	-0.208
H11	0.558	1.509	1.199
H12	1.329	2.003	-0.322
H13	-0.789	-1.751	-0.172
H14	-0.624	-0.797	1.317
H15	-2.104	0.711	0.369

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5334	1.5333	1.5342	2.4875	1.0968	2.1817	2.1778	2.1718	2.1732	2.1743	2.1803	2.1617	2.1566	2.7592
C2	1.5334		2.5039	2.5183	1.4518	2.1370	2.7428	3.4666	2.7600	2.7615	2.7722	3.4782	1.0933	1.1025	1.9853
C3	1.5333	2.5039		2.5275	3.8142	2.1652	1.0959	1.0948	1.0969	3.4807	2.7803	2.7793	2.7458	2.6951	4.1228
C4	1.5342	2.5183	2.5275		2.9674	2.1537	3.4872	2.7778	2.7758	1.0952	1.0977	1.0947	3.4657	2.7914	2.7020
O5	2.4875	1.4518	3.8142	2.9674		2.7105	4.0973	4.6472	4.1204	2.6301	3.3332	3.9680	2.0356	2.1285	0.9883
H6	1.0968	2.1370	2.1652	2.1537	2.7105		2.5138	2.5172	3.0757	2.4795	3.0689	2.5099	2.4459	3.0460	3.1479
H7	2.1817	2.7428	1.0959	3.4872	4.0973	2.5138		1.7749	1.7774	4.3274	3.7871	3.7875	2.5301	3.0215	4.6186
H8	2.1778	3.4666	1.0948	2.7778	4.6472	2.5172	1.7749		1.7743	3.7775	3.1331	2.5804	3.7440	3.7148	4.8807
H9	2.1718	2.7600	1.0969	2.7758	4.1204	3.0757	1.7774	1.7743		3.7831	2.5770	3.1280	3.1258	2.4896	4.2790
H10	2.1732	2.7615	3.4807	1.0952	2.6301	2.4795	4.3274	3.7775	3.7831		1.7865	1.7700	3.7444	3.1713	2.1710
H11	2.1743	2.7722	2.7803	1.0977	3.3332	3.0689	3.7871	3.1331	2.5770	1.7865		1.7757	3.7842	2.5940	2.9006
H12	2.1803	3.4782	2.7793	1.0947	3.9680	2.5099	3.7875	2.5804	3.1280	1.7700	1.7757		4.3121	3.7869	3.7324
H13	2.1617	1.0933	2.7458	3.4657	2.0356	2.4459	2.5301	3.7440	3.1258	3.7444	3.7842	4.3121		1.7766	2.8436
H14	2.1566	1.1025	2.6951	2.7914	2.1285	3.0460	3.0215	3.7148	2.4896	3.1713	2.5940	3.7869	1.7766		2.3161
H15	2.7592	1.9853	4.1228	2.7020	0.9883	3.1479	4.6186	4.8807	4.2790	2.1710	2.9006	3.7324	2.8436	2.3161

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	112.842	C1	C2	H13	109.630
C1	C2	H14	108.695	C1	C3	H7	111.067
C1	C3	H8	110.820	C1	C3	H9	110.219
C1	C4	H10	110.364	C1	C4	H11	110.299
C1	C4	H12	110.963	C2	C1	C3	109.468
C2	C1	C4	110.351	C2	C1	H6	107.522
C2	O5	H15	107.379	C3	C1	C4	110.968
C3	C1	H6	109.713	C4	C1	H6	108.749
O5	C2	H13	105.355	O5	C2	H14	112.151
H7	C3	H8	108.229	H7	C3	H9	108.300
H8	C3	H9	108.107	H10	C4	H11	109.109
H10	C4	H12	107.851	H11	C4	H12	108.181
H13	C2	H14	108.009

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

using model chemistry: mPW1PW91/3-21G

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	-0.333
2	C	-0.145
3	C	-0.607
4	C	-0.612
5	O	-0.571
6	H	0.236
7	H	0.213
8	H	0.218
9	H	0.207
10	H	0.204
11	H	0.203
12	H	0.221
13	H	0.230
14	H	0.185
15	H	0.351

	x	y	z	Total
	1.264	0.745	1.061	1.811
CHELPG
AIM
ESP

	x	y	z
x	6.792	-0.263	0.010
y	-0.263	6.756	0.130
z	0.010	0.130	5.855

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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