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	hartrees
Energy at 0K	-233.381925
Energy at 298.15K	-233.393179
HF Energy	-233.381925
Nuclear repulsion energy	193.331183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3824	3634	15.45
2	A	3149	2992	38.23
3	A	3145	2989	18.37
4	A	3137	2981	53.53
5	A	3131	2975	22.62
6	A	3118	2963	28.66
7	A	3067	2914	27.86
8	A	3061	2909	12.46
9	A	3055	2903	24.94
10	A	2997	2848	54.75
11	A	1544	1468	14.29
12	A	1533	1457	5.90
13	A	1528	1452	0.26
14	A	1521	1445	5.58
15	A	1514	1439	0.66
16	A	1450	1378	27.48
17	A	1435	1364	7.57
18	A	1429	1358	20.87
19	A	1412	1341	2.99
20	A	1385	1316	3.37
21	A	1339	1272	1.01
22	A	1264	1201	13.30
23	A	1214	1154	0.71
24	A	1177	1119	0.94
25	A	1139	1082	1.61
26	A	1116	1060	129.40
27	A	984	935	0.14
28	A	965	917	5.31
29	A	938	891	0.88
30	A	910	865	9.13
31	A	833	792	7.16
32	A	496	471	8.16
33	A	421	400	3.67
34	A	361	343	21.68
35	A	320	304	94.98
36	A	264	251	5.22
37	A	250	237	21.76
38	A	224	213	0.68
39	A	123	116	3.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.451	0.004	-0.349
C2	-0.777	-0.701	0.229
C3	1.717	-0.758	0.031
C4	0.523	1.459	0.105
O5	-2.004	-0.115	-0.151
H6	0.342	-0.011	-1.442
H7	1.678	-1.798	-0.312
H8	2.606	-0.294	-0.409
H9	1.856	-0.771	1.120
H10	-0.358	2.027	-0.218
H11	0.596	1.528	1.199
H12	1.400	1.962	-0.316
H13	-0.815	-1.732	-0.138
H14	-0.682	-0.753	1.329
H15	-2.068	0.739	0.295

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5286	1.5257	1.5261	2.4654	1.0992	2.1805	2.1764	2.1758	2.1827	2.1768	2.1767	2.1588	2.1608	2.7016
C2	1.5286		2.5021	2.5237	1.4119	2.1265	2.7427	3.4663	2.7807	2.7955	2.7912	3.4824	1.0957	1.1047	1.9349
C3	1.5257	2.5021		2.5194	3.7803	2.1493	1.0964	1.0955	1.0978	3.4817	2.8010	2.7603	2.7182	2.7275	4.0787
C4	1.5261	2.5237	2.5194		2.9879	2.1415	3.4813	2.7706	2.7902	1.0964	1.0987	1.0955	3.4690	2.8006	2.6959
O5	2.4654	1.4119	3.7803	2.9879		2.6801	4.0514	4.6204	4.1169	2.7020	3.3584	3.9913	2.0073	2.0838	0.9653
H6	1.0992	2.1265	2.1493	2.1415	2.6801		2.5012	2.5041	3.0720	2.4780	3.0670	2.5059	2.4504	3.0461	3.0642
H7	2.1805	2.7427	1.0964	3.4813	4.0514	2.5012		1.7706	1.7716	4.3342	3.8103	3.7706	2.4997	3.0587	4.5647
H8	2.1764	3.4663	1.0955	2.7706	4.6204	2.5041	1.7706		1.7689	3.7690	3.1536	2.5592	3.7209	3.7475	4.8381
H9	2.1758	2.7807	1.0978	2.7902	4.1169	3.0720	1.7716	1.7689		3.8111	2.6235	3.1211	3.1054	2.5474	4.2853
H10	2.1827	2.7955	3.4817	1.0964	2.7020	2.4780	4.3342	3.7690	3.8111		1.7793	1.7624	3.7877	3.1975	2.2016
H11	2.1768	2.7912	2.8010	1.0987	3.3584	3.0670	3.8103	3.1536	2.6235	1.7793		1.7693	3.7956	2.6176	2.9216
H12	2.1767	3.4824	2.7603	1.0955	3.9913	2.5059	3.7706	2.5592	3.1211	1.7624	1.7693		4.3114	3.7964	3.7283
H13	2.1588	1.0957	2.7182	3.4690	2.0073	2.4504	2.4997	3.7209	3.1054	3.7877	3.7956	4.3114		1.7687	2.8042
H14	2.1608	1.1047	2.7275	2.8006	2.0838	3.0461	3.0587	3.7475	2.5474	3.1975	2.6176	3.7964	1.7687		2.2834
H15	2.7016	1.9349	4.0787	2.6959	0.9653	3.0642	4.5647	4.8381	4.2853	2.2016	2.9216	3.7283	2.8042	2.2834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.893	C1	C2	H13	109.589
C1	C2	H14	109.223	C1	C3	H7	111.475
C1	C3	H8	111.202	C1	C3	H9	111.013
C1	C4	H10	111.617	C1	C4	H11	111.013
C1	C4	H12	111.192	C2	C1	C3	110.012
C2	C1	C4	111.417	C2	C1	H6	106.907
C2	O5	H15	107.483	C3	C1	C4	111.287
C3	C1	H6	108.850	C4	C1	H6	108.219
O5	C2	H13	105.662	O5	C2	H14	111.207
H7	C3	H8	107.763	H7	C3	H9	107.690
H8	C3	H9	107.516	H10	C4	H11	108.310
H10	C4	H12	107.031	H11	C4	H12	107.486
H13	C2	H14	106.987

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

using model chemistry: PBE1PBE/6-31G*

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	-0.151
2	C	-0.075
3	C	-0.524
4	C	-0.535
5	O	-0.631
6	H	0.173
7	H	0.173
8	H	0.175
9	H	0.167
10	H	0.165
11	H	0.165
12	H	0.180
13	H	0.172
14	H	0.138
15	H	0.408

	x	y	z	Total
	1.177	0.793	0.846	1.653
CHELPG
AIM
ESP

	x	y	z
x	7.258	-0.177	0.001
y	-0.177	7.196	0.066
z	0.001	0.066	6.292

<r²>	144.189
(<r²>)^1/2	12.008

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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