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	hartrees
Energy at 0K	-233.532531
Energy at 298.15K	-233.543587
HF Energy	-233.532531
Nuclear repulsion energy	190.657817

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3595	3565	3.68
2	A	3029	3005	58.57
3	A	3026	3001	22.18
4	A	3019	2995	64.85
5	A	3012	2988	31.16
6	A	3006	2981	25.97
7	A	2961	2937	29.28
8	A	2954	2930	34.98
9	A	2946	2922	14.47
10	A	2884	2861	58.37
11	A	1508	1496	8.86
12	A	1499	1486	3.26
13	A	1490	1478	1.04
14	A	1486	1474	2.77
15	A	1481	1469	0.81
16	A	1414	1402	12.78
17	A	1390	1379	27.11
18	A	1389	1378	1.92
19	A	1364	1353	1.74
20	A	1347	1336	6.84
21	A	1302	1291	2.33
22	A	1223	1213	14.15
23	A	1168	1158	2.36
24	A	1129	1120	5.03
25	A	1086	1077	6.90
26	A	1014	1006	104.36
27	A	947	939	1.29
28	A	922	914	6.01
29	A	909	902	2.12
30	A	881	874	6.64
31	A	787	780	5.89
32	A	472	468	6.94
33	A	410	407	3.23
34	A	349	346	14.35
35	A	309	306	94.50
36	A	257	255	1.52
37	A	242	240	18.08
38	A	216	214	0.03
39	A	116	115	3.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.458	0.003	-0.344
C2	-0.795	-0.697	0.241
C3	1.741	-0.780	0.027
C4	0.548	1.481	0.105
O5	-2.039	-0.115	-0.165
H6	0.343	-0.013	-1.444
H7	1.690	-1.827	-0.317
H8	2.635	-0.322	-0.428
H9	1.897	-0.796	1.121
H10	-0.337	2.056	-0.217
H11	0.628	1.560	1.204
H12	1.433	1.976	-0.328
H13	-0.829	-1.741	-0.114
H14	-0.706	-0.738	1.349
H15	-2.154	0.723	0.319

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5506	1.5485	1.5473	2.5060	1.1059	2.2066	2.2027	2.2036	2.2051	2.2027	2.2010	2.1800	2.1843	2.7898
C2	1.5506		2.5466	2.5629	1.4321	2.1459	2.7866	3.5149	2.8341	2.8287	2.8372	3.5268	1.1032	1.1121	1.9677
C3	1.5485	2.5466		2.5579	3.8428	2.1698	1.1036	1.1027	1.1046	3.5244	2.8462	2.7962	2.7476	2.7814	4.1856
C4	1.5473	2.5629	2.5579		3.0512	2.1619	3.5253	2.8090	2.8348	1.1032	1.1056	1.1026	3.5110	2.8363	2.8145
O5	2.5060	1.4321	3.8428	3.0512		2.7057	4.1062	4.6857	4.1961	2.7587	3.4338	4.0562	2.0278	2.1109	0.9747
H6	1.1059	2.1459	2.1698	2.1619	2.7057		2.5249	2.5261	3.0995	2.4999	3.0938	2.5284	2.4757	3.0705	3.1448
H7	2.2066	2.7866	1.1036	3.5253	4.1062	2.5249		1.7806	1.7821	4.3816	3.8623	3.8123	2.5287	3.1152	4.6573
H8	2.2027	3.5149	1.1027	2.8090	4.6857	2.5261	1.7806		1.7795	3.8121	3.1991	2.5956	3.7565	3.8067	4.9585
H9	2.2036	2.8341	1.1046	2.8348	4.1961	3.0995	1.7821	1.7795		3.8617	2.6770	3.1617	3.1388	2.6137	4.4003
H10	2.2051	2.8287	3.5244	1.1032	2.7587	2.4999	4.3816	3.8121	3.8617		1.7885	1.7753	3.8304	3.2242	2.3165
H11	2.2027	2.8372	2.8462	1.1056	3.4338	3.0938	3.8623	3.1991	2.6770	1.7885		1.7802	3.8420	2.6610	3.0371
H12	2.2010	3.5268	2.7962	1.1026	4.0562	2.5284	3.8123	2.5956	3.1617	1.7753	1.7802		4.3569	3.8411	3.8545
H13	2.1800	1.1032	2.7476	3.5110	2.0278	2.4757	2.5287	3.7565	3.1388	3.8304	3.8420	4.3569		1.7785	2.8318
H14	2.1843	1.1121	2.7814	2.8363	2.1109	3.0705	3.1152	3.8067	2.6137	3.2242	2.6610	3.8411	1.7785		2.3006
H15	2.7898	1.9677	4.1856	2.8145	0.9747	3.1448	4.6573	4.9585	4.4003	2.3165	3.0371	3.8545	2.8318	2.3006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	114.263	C1	C2	H13	109.301
C1	C2	H14	109.134	C1	C3	H7	111.509
C1	C3	H8	111.250	C1	C3	H9	111.209
C1	C4	H10	111.500	C1	C4	H11	111.167
C1	C4	H12	111.214	C2	C1	C3	110.515
C2	C1	C4	111.650	C2	C1	H6	106.558
C2	O5	H15	108.179	C3	C1	C4	111.429
C3	C1	H6	108.503	C4	C1	H6	107.981
O5	C2	H13	105.492	O5	C2	H14	111.520
H7	C3	H8	107.616	H7	C3	H9	107.608
H8	C3	H9	107.448	H10	C4	H11	108.135
H10	C4	H12	107.187	H11	C4	H12	107.444
H13	C2	H14	106.801

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

using model chemistry: BLYP/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	-0.036
2	C	-0.025
3	C	-0.413
4	C	-0.422
5	O	-0.579
6	H	0.115
7	H	0.129
8	H	0.130
9	H	0.126
10	H	0.121
11	H	0.124
12	H	0.134
13	H	0.126
14	H	0.098
15	H	0.370

	x	y	z	Total
	1.123	0.765	0.808	1.581
CHELPG
AIM
ESP

	x	y	z
x	7.647	-0.198	-0.006
y	-0.198	7.497	0.075
z	-0.006	0.075	6.449

<r²>	148.179
(<r²>)^1/2	12.173

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

using model chemistry: BLYP/6-31G*

States and conformations

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