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	hartrees
Energy at 0K	-233.492900
Energy at 298.15K	-233.485091
HF Energy	-233.687760
Nuclear repulsion energy	192.567217

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3832	3697	15.27
2	A	3102	2993	44.06
3	A	3098	2989	19.80
4	A	3092	2984	58.22
5	A	3086	2978	18.80
6	A	3067	2960	29.12
7	A	3027	2921	29.08
8	A	3021	2915	26.11
9	A	3017	2912	12.02
10	A	2960	2856	47.95
11	A	1516	1462	9.23
12	A	1505	1453	3.61
13	A	1500	1448	0.15
14	A	1494	1441	3.63
15	A	1487	1435	0.41
16	A	1429	1379	21.15
17	A	1410	1361	13.05
18	A	1401	1352	6.78
19	A	1390	1341	3.19
20	A	1369	1321	5.39
21	A	1324	1277	1.53
22	A	1247	1203	12.34
23	A	1193	1152	1.00
24	A	1156	1116	2.76
25	A	1115	1076	4.28
26	A	1073	1036	115.14
27	A	968	934	0.24
28	A	944	911	6.39
29	A	927	894	0.08
30	A	899	868	6.50
31	A	812	784	5.19
32	A	486	469	5.43
33	A	415	400	1.56
34	A	353	341	5.82
35	A	296	286	85.50
36	A	261	252	1.39
37	A	238	230	28.05
38	A	218	210	0.81
39	A	118	114	3.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.452	0.004	-0.345
C2	-0.783	-0.696	0.240
C3	1.722	-0.771	0.026
C4	0.537	1.468	0.106
O5	-2.016	-0.115	-0.159
H6	0.337	-0.010	-1.437
H7	1.674	-1.808	-0.322
H8	2.610	-0.310	-0.417
H9	1.869	-0.791	1.113
H10	-0.348	2.035	-0.202
H11	0.628	1.540	1.198
H12	1.408	1.966	-0.330
H13	-0.819	-1.732	-0.113
H14	-0.698	-0.732	1.340
H15	-2.097	0.736	0.280

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5356	1.5333	1.5336	2.4776	1.0983	2.1861	2.1821	2.1832	2.1874	2.1839	2.1825	2.1645	2.1685	2.7250
C2	1.5356		2.5150	2.5380	1.4199	2.1307	2.7551	3.4776	2.7933	2.8009	2.8119	3.4948	1.0955	1.1035	1.9444
C3	1.5333	2.5150		2.5340	3.7990	2.1532	1.0953	1.0945	1.0969	3.4941	2.8124	2.7780	2.7199	2.7534	4.1136
C4	1.5336	2.5380	2.5340		3.0153	2.1463	3.4939	2.7806	2.8090	1.0952	1.0976	1.0946	3.4822	2.8076	2.7395
O5	2.4776	1.4199	3.7990	3.0153		2.6802	4.0629	4.6371	4.1429	2.7222	3.4013	4.0106	2.0124	2.0887	0.9615
H6	1.0983	2.1307	2.1532	2.1463	2.6802		2.5023	2.5090	3.0755	2.4860	3.0710	2.5057	2.4610	3.0503	3.0716
H7	2.1861	2.7551	1.0953	3.4939	4.0629	2.5023		1.7691	1.7697	4.3444	3.8231	3.7837	2.5027	3.0898	4.5892
H8	2.1821	3.4776	1.0945	2.7806	4.6371	2.5090	1.7691		1.7670	3.7808	3.1559	2.5755	3.7246	3.7691	4.8725
H9	2.1832	2.7933	1.0969	2.8090	4.1429	3.0755	1.7697	1.7670		3.8250	2.6426	3.1464	3.1001	2.5772	4.3310
H10	2.1874	2.8009	3.4941	1.0952	2.7222	2.4860	4.3444	3.7808	3.8250		1.7762	1.7617	3.7982	3.1868	2.2320
H11	2.1839	2.8119	2.8124	1.0976	3.4013	3.0710	3.8231	3.1559	2.6426	1.7762		1.7678	3.8104	2.6340	2.9858
H12	2.1825	3.4948	2.7780	1.0946	4.0106	2.5057	3.7837	2.5755	3.1464	1.7617	1.7678		4.3227	3.8082	3.7648
H13	2.1645	1.0955	2.7199	3.4822	2.0124	2.4610	2.5027	3.7246	3.1001	3.7982	3.8104	4.3227		1.7682	2.8078
H14	2.1685	1.1035	2.7534	2.8076	2.0887	3.0503	3.0898	3.7691	2.5772	3.1868	2.6340	3.8082	1.7682		2.2885
H15	2.7250	1.9444	4.1136	2.7395	0.9615	3.0716	4.5892	4.8725	4.3310	2.2320	2.9858	3.7648	2.8078	2.2885

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.847	C1	C2	H13	109.286
C1	C2	H14	109.233	C1	C3	H7	111.447
C1	C3	H8	111.150	C1	C3	H9	111.083
C1	C4	H10	111.480	C1	C4	H11	111.059
C1	C4	H12	111.091	C2	C1	C3	110.261
C2	C1	C4	111.514	C2	C1	H6	106.727
C2	O5	H15	108.505	C3	C1	C4	111.369
C3	C1	H6	108.677	C4	C1	H6	108.119
O5	C2	H13	105.798	O5	C2	H14	111.481
H7	C3	H8	107.756	H7	C3	H9	107.685
H8	C3	H9	107.540	H10	C4	H11	108.205
H10	C4	H12	107.295	H11	C4	H12	107.529
H13	C2	H14	106.904

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

using model chemistry: G4

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	0.038
2	C	-0.051
3	C	-0.389
4	C	-0.396
5	O	-0.426
6	H	0.082
7	H	0.113
8	H	0.114
9	H	0.112
10	H	0.107
11	H	0.110
12	H	0.117
13	H	0.105
14	H	0.080
15	H	0.283

	x	y	z	Total
	1.056	0.722	0.762	1.489
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: G4

States and conformations

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