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	hartrees
Energy at 0K	-233.375724
Energy at 298.15K	-233.387006
HF Energy	-233.143561
Nuclear repulsion energy	192.795568

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3786	3594	14.08
2	A	3152	2992	49.73
3	A	3149	2989	16.04
4	A	3143	2983	70.17
5	A	3136	2977	19.69
6	A	3131	2972	20.02
7	A	3075	2919	32.59
8	A	3071	2915	9.98
9	A	3065	2910	23.58
10	A	3018	2865	49.88
11	A	1567	1487	11.11
12	A	1556	1477	4.33
13	A	1552	1473	0.23
14	A	1545	1467	4.55
15	A	1539	1460	0.63
16	A	1469	1394	14.84
17	A	1451	1377	3.50
18	A	1446	1372	25.87
19	A	1421	1349	3.68
20	A	1403	1332	6.63
21	A	1357	1288	1.57
22	A	1276	1211	14.03
23	A	1224	1162	0.98
24	A	1182	1122	3.92
25	A	1137	1080	8.96
26	A	1091	1035	112.80
27	A	992	941	0.27
28	A	968	919	7.96
29	A	950	902	0.13
30	A	920	873	7.81
31	A	830	788	6.38
32	A	495	470	6.86
33	A	426	405	2.42
34	A	364	346	17.71
35	A	318	302	96.51
36	A	267	253	5.88
37	A	251	238	23.46
38	A	226	215	0.67
39	A	123	117	4.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.451	0.003	-0.347
C2	-0.778	-0.701	0.236
C3	1.727	-0.758	0.030
C4	0.524	1.464	0.104
O5	-2.009	-0.116	-0.160
H6	0.338	-0.014	-1.438
H7	1.686	-1.798	-0.312
H8	2.609	-0.293	-0.419
H9	1.872	-0.767	1.116
H10	-0.362	2.024	-0.212
H11	0.604	1.533	1.196
H12	1.397	1.964	-0.325
H13	-0.810	-1.734	-0.122
H14	-0.686	-0.741	1.334
H15	-2.118	0.713	0.323

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5319	1.5322	1.5310	2.4707	1.0970	2.1836	2.1791	2.1794	2.1825	2.1784	2.1776	2.1585	2.1618	2.7485
C2	1.5319		2.5137	2.5296	1.4197	2.1259	2.7519	3.4739	2.7926	2.7922	2.7967	3.4855	1.0939	1.1021	1.9498
C3	1.5322	2.5137		2.5283	3.7955	2.1532	1.0949	1.0940	1.0959	3.4873	2.8058	2.7657	2.7223	2.7432	4.1270
C4	1.5310	2.5296	2.5283		2.9975	2.1443	3.4878	2.7767	2.7962	1.0945	1.0968	1.0940	3.4726	2.7997	2.7553
O5	2.4707	1.4197	3.7955	2.9975		2.6743	4.0625	4.6290	4.1370	2.7010	3.3750	3.9949	2.0138	2.0911	0.9658
H6	1.0970	2.1259	2.1532	2.1443	2.6743		2.5036	2.5047	3.0726	2.4789	3.0662	2.5049	2.4512	3.0431	3.1079
H7	2.1836	2.7519	1.0949	3.4878	4.0625	2.5036		1.7690	1.7705	4.3369	3.8131	3.7736	2.5041	3.0746	4.6016
H8	2.1791	3.4739	1.0940	2.7767	4.6290	2.5047	1.7690		1.7678	3.7733	3.1566	2.5641	3.7225	3.7597	4.8895
H9	2.1794	2.7926	1.0959	2.7962	4.1370	3.0726	1.7705	1.7678		3.8133	2.6277	3.1247	3.1081	2.5677	4.3287
H10	2.1825	2.7922	3.4873	1.0945	2.7010	2.4789	4.3369	3.7733	3.8133		1.7766	1.7636	3.7852	3.1837	2.2555
H11	2.1784	2.7967	2.8058	1.0968	3.3750	3.0662	3.8131	3.1566	2.6277	1.7766		1.7686	3.7962	2.6182	2.9741
H12	2.1776	3.4855	2.7657	1.0940	3.9949	2.5049	3.7736	2.5641	3.1247	1.7636	1.7686		4.3117	3.7961	3.7869
H13	2.1585	1.0939	2.7223	3.4726	2.0138	2.4512	2.5041	3.7225	3.1081	3.7852	3.7962	4.3117		1.7667	2.8096
H14	2.1618	1.1021	2.7432	2.7997	2.0911	3.0431	3.0746	3.7597	2.5677	3.1837	2.6182	3.7961	1.7667		2.2769
H15	2.7485	1.9498	4.1270	2.7553	0.9658	3.1079	4.6016	4.8895	4.3287	2.2555	2.9741	3.7869	2.8096	2.2769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.612	C1	C2	H13	109.450
C1	C2	H14	109.225	C1	C3	H7	111.353
C1	C3	H8	111.042	C1	C3	H9	110.959
C1	C4	H10	111.372	C1	C4	H11	110.907
C1	C4	H12	111.012	C2	C1	C3	110.246
C2	C1	C4	111.357	C2	C1	H6	106.768
C2	O5	H15	108.133	C3	C1	C4	111.254
C3	C1	H6	108.835	C4	C1	H6	108.224
O5	C2	H13	105.754	O5	C2	H14	111.416
H7	C3	H8	107.836	H7	C3	H9	107.831
H8	C3	H9	107.659	H10	C4	H11	108.341
H10	C4	H12	107.386	H11	C4	H12	107.663
H13	C2	H14	107.125

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

using model chemistry: B2PLYP/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	-0.105
2	C	-0.029
3	C	-0.466
4	C	-0.476
5	O	-0.643
6	H	0.147
7	H	0.151
8	H	0.153
9	H	0.146
10	H	0.144
11	H	0.143
12	H	0.157
13	H	0.152
14	H	0.120
15	H	0.403

	x	y	z	Total
	1.190	0.768	0.902	1.678
CHELPG
AIM
ESP

	x	y	z
x	7.186	-0.189	0.000
y	-0.189	7.103	0.079
z	0.000	0.079	6.231

<r²>	145.219
(<r²>)^1/2	12.051

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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