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	hartrees
Energy at 0K	-233.593289
Energy at 298.15K	-233.604560
HF Energy	-233.593289
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3855	3657	16.67
2	A	3149	2987	51.91
3	A	3147	2985	9.95
4	A	3136	2975	65.32
5	A	3129	2967	25.72
6	A	3123	2962	28.45
7	A	3074	2916	19.67
8	A	3062	2905	22.16
9	A	3054	2896	27.08
10	A	2997	2843	57.18
11	A	1553	1473	13.89
12	A	1541	1462	5.49
13	A	1535	1456	1.09
14	A	1530	1451	5.49
15	A	1520	1441	0.59
16	A	1461	1386	21.78
17	A	1446	1372	4.46
18	A	1438	1364	25.14
19	A	1420	1347	6.63
20	A	1390	1318	4.14
21	A	1351	1282	1.40
22	A	1271	1205	14.53
23	A	1217	1154	0.69
24	A	1180	1119	1.29
25	A	1139	1081	0.04
26	A	1120	1063	131.10
27	A	989	938	0.08
28	A	965	916	5.44
29	A	944	896	0.74
30	A	918	870	9.00
31	A	831	788	6.57
32	A	499	473	7.45
33	A	429	407	2.29
34	A	371	352	23.75
35	A	327	310	94.69
36	A	267	253	7.12
37	A	245	233	20.62
38	A	221	210	2.52
39	A	115	109	3.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.450	0.003	-0.349
C2	-0.780	-0.698	0.233
C3	1.721	-0.762	0.032
C4	0.528	1.463	0.104
O5	-2.005	-0.113	-0.158
H6	0.340	-0.012	-1.441
H7	1.677	-1.802	-0.311
H8	2.607	-0.297	-0.413
H9	1.860	-0.772	1.120
H10	-0.353	2.029	-0.219
H11	0.601	1.530	1.198
H12	1.408	1.958	-0.319
H13	-0.815	-1.732	-0.129
H14	-0.687	-0.742	1.332
H15	-2.112	0.711	0.327

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5315	1.5310	1.5303	2.4653	1.0978	2.1831	2.1783	2.1792	2.1833	2.1791	2.1768	2.1585	2.1621	2.7428
C2	1.5315		2.5095	2.5292	1.4124	2.1283	2.7483	3.4713	2.7867	2.7975	2.7937	3.4854	1.0952	1.1036	1.9411
C3	1.5310	2.5095		2.5252	3.7860	2.1534	1.0962	1.0952	1.0975	3.4859	2.8048	2.7600	2.7192	2.7363	4.1160
C4	1.5303	2.5292	2.5252		2.9940	2.1448	3.4861	2.7729	2.7932	1.0959	1.0983	1.0952	3.4727	2.8001	2.7534
O5	2.4653	1.4124	3.7860	2.9940		2.6753	4.0538	4.6223	4.1240	2.7057	3.3656	3.9951	2.0090	2.0856	0.9622
H6	1.0978	2.1283	2.1534	2.1448	2.6753		2.5036	2.5051	3.0742	2.4785	3.0683	2.5063	2.4523	3.0460	3.1088
H7	2.1831	2.7483	1.0962	3.4861	4.0538	2.5036		1.7715	1.7731	4.3369	3.8131	3.7695	2.4998	3.0684	4.5912
H8	2.1783	3.4713	1.0952	2.7729	4.6223	2.5051	1.7715		1.7703	3.7698	3.1560	2.5559	3.7210	3.7541	4.8816
H9	2.1792	2.7867	1.0975	2.7932	4.1240	3.0742	1.7731	1.7703		3.8130	2.6252	3.1189	3.1045	2.5566	4.3134
H10	2.1833	2.7975	3.4859	1.0959	2.7057	2.4785	4.3369	3.7698	3.8130		1.7796	1.7652	3.7901	3.1926	2.2649
H11	2.1791	2.7937	2.8048	1.0983	3.3656	3.0683	3.8131	3.1560	2.6252	1.7796		1.7708	3.7951	2.6147	2.9643
H12	2.1768	3.4854	2.7600	1.0952	3.9951	2.5063	3.7695	2.5559	3.1189	1.7652	1.7708		4.3115	3.7948	3.7896
H13	2.1585	1.0952	2.7192	3.4727	2.0090	2.4523	2.4998	3.7210	3.1045	3.7901	3.7951	4.3115		1.7690	2.8027
H14	2.1621	1.1036	2.7363	2.8001	2.0856	3.0460	3.0684	3.7541	2.5566	3.1926	2.6147	3.7948	1.7690		2.2687
H15	2.7428	1.9411	4.1160	2.7534	0.9622	3.1088	4.5912	4.8816	4.3134	2.2649	2.9643	3.7896	2.8027	2.2687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.674	C1	C2	H13	109.399
C1	C2	H14	109.195	C1	C3	H7	111.327
C1	C3	H8	111.000	C1	C3	H9	110.935
C1	C4	H10	111.406	C1	C4	H11	110.925
C1	C4	H12	110.929	C2	C1	C3	110.056
C2	C1	C4	111.394	C2	C1	H6	106.931
C2	O5	H15	108.161	C3	C1	C4	111.157
C3	C1	H6	108.889	C4	C1	H6	108.273
O5	C2	H13	105.792	O5	C2	H14	111.388
H7	C3	H8	107.884	H7	C3	H9	107.859
H8	C3	H9	107.680	H10	C4	H11	108.403
H10	C4	H12	107.349	H11	C4	H12	107.670
H13	C2	H14	107.132

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

using model chemistry: wB97X-D/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	-0.127
2	C	-0.055
3	C	-0.501
4	C	-0.512
5	O	-0.637
6	H	0.161
7	H	0.165
8	H	0.167
9	H	0.157
10	H	0.157
11	H	0.154
12	H	0.171
13	H	0.164
14	H	0.128
15	H	0.408

	x	y	z	Total
	1.181	0.772	0.893	1.670
CHELPG
AIM
ESP

	x	y	z
x	7.202	-0.178	-0.001
y	-0.178	7.163	0.077
z	-0.001	0.077	6.331

<r²>	144.566
(<r²>)^1/2	12.024

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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