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	hartrees
Energy at 0K	-233.536034
Energy at 298.15K	-233.547094
Nuclear repulsion energy	198.145578

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3149	3027	27.15
2	A	3148	3026	11.91
3	A	3143	3021	44.26
4	A	3139	3017	39.66
5	A	3137	3015	0.36
6	A	3062	2943	19.22
7	A	3060	2941	79.12
8	A	3057	2938	11.26
9	A	3051	2932	0.01
10	A	2997	2881	51.24
11	A	1486	1428	5.81
12	A	1480	1422	9.47
13	A	1470	1413	1.19
14	A	1463	1406	7.04
15	A	1448	1392	0.23
16	A	1443	1387	1.80
17	A	1432	1377	1.09
18	A	1398	1344	18.43
19	A	1377	1324	25.05
20	A	1374	1321	1.69
21	A	1340	1288	1.98
22	A	1220	1172	106.69
23	A	1201	1154	69.94
24	A	1161	1116	4.09
25	A	1151	1107	7.47
26	A	1149	1104	10.56
27	A	1080	1038	20.65
28	A	930	894	13.56
29	A	930	894	0.00
30	A	906	871	0.35
31	A	800	769	8.62
32	A	547	526	1.61
33	A	415	399	8.56
34	A	352	339	1.09
35	A	309	297	0.93
36	A	271	260	1.27
37	A	255	245	0.16
38	A	149	143	2.36
39	A	46	44	2.34

Atom	x (Å)	y (Å)	z (Å)
C1	1.699	-0.000	0.404
H2	1.564	-0.894	1.039
H3	2.730	-0.002	0.028
H4	1.566	0.896	1.037
O5	0.862	-0.001	-0.722
C6	-1.001	-1.265	0.246
H7	-2.098	-1.323	0.239
H8	-0.605	-2.155	-0.261
H9	-0.678	-1.291	1.297
C10	-1.000	1.265	0.245
H11	-2.097	1.325	0.238
H12	-0.678	1.292	1.297
H13	-0.603	2.156	-0.262
C14	-0.537	0.000	-0.463
H15	-0.967	0.000	-1.476

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.1048	1.0975	1.1048	1.4032	2.9855	4.0244	3.2245	2.8489	2.9849	4.0240	2.8485	3.2232	2.3978	3.2622
H2	1.1048		1.7825	1.7900	2.0960	2.7107	3.7735	2.8265	2.2923	3.4452	4.3558	3.1420	3.9612	2.7332	3.6789
H3	1.0975	1.7825		1.7825	2.0134	3.9449	5.0103	3.9807	3.8588	3.9450	5.0104	3.8594	3.9807	3.3034	3.9911
H4	1.1048	1.7900	1.7825		2.0960	3.4473	4.3575	3.9636	3.1447	2.7105	3.7737	2.2934	2.8245	2.7337	3.6788
O5	1.4032	2.0960	2.0134	2.0960		2.4499	3.3811	2.6469	2.8483	2.4500	3.3811	2.8486	2.6469	1.4220	1.9778
C6	2.9855	2.7107	3.9449	3.4473	2.4499		1.0990	1.0987	1.1001	2.5302	2.8121	2.7830	3.4807	1.5222	2.1369
H7	4.0244	3.7735	5.0103	4.3575	3.3811	1.0990		1.7812	1.7710	2.8119	2.6480	3.1581	3.8195	2.1637	2.4441
H8	3.2245	2.8265	3.9807	3.9636	2.6469	1.0987	1.7812		1.7835	3.4807	3.8195	3.7837	4.3112	2.1660	2.5007
H9	2.8489	2.2923	3.8588	3.1447	2.8483	1.1001	1.7710	1.7835		2.7831	3.1588	2.5829	3.7837	2.1874	3.0729
C10	2.9849	3.4452	3.9450	2.7105	2.4500	2.5302	2.8119	3.4807	2.7831		1.0990	1.1001	1.0987	1.5222	2.1369
H11	4.0240	4.3558	5.0104	3.7737	3.3811	2.8121	2.6480	3.8195	3.1588	1.0990		1.7710	1.7812	2.1637	2.4439
H12	2.8485	3.1420	3.8594	2.2934	2.8486	2.7830	3.1581	3.7837	2.5829	1.1001	1.7710		1.7835	2.1874	3.0729
H13	3.2232	3.9612	3.9807	2.8245	2.6469	3.4807	3.8195	4.3112	3.7837	1.0987	1.7812	1.7835		2.1660	2.5009
C14	2.3978	2.7332	3.3034	2.7337	1.4220	1.5222	2.1637	2.1660	2.1874	1.5222	2.1637	2.1874	2.1660		1.1010
H15	3.2622	3.6789	3.9911	3.6788	1.9778	2.1369	2.4441	2.5007	3.0729	2.1369	2.4439	3.0729	2.5009	1.1010

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	116.146	H2	C1	H3	108.067
H2	C1	H4	108.215	H2	C1	O5	112.839
H3	C1	H4	108.067	H3	C1	O5	106.605
H4	C1	O5	112.839	O5	C14	C6	112.591
O5	C14	C10	112.599	O5	C14	H15	102.496
C6	C14	C10	112.424	C6	C14	H15	108.023
H7	C6	H8	108.293	H7	C6	H9	107.286
H7	C6	C14	110.230	H8	C6	H9	108.418
H8	C6	C14	110.431	H9	C6	C14	112.053
C10	C14	H15	108.023	H11	C10	H12	107.286
H11	C10	H13	108.292	H11	C10	C14	110.227
H12	C10	H13	108.419	H12	C10	C14	112.055
H13	C10	C14	110.432

All results from a given calculation for C₄H₁₀O (Propane, 2-methoxy-)

using model chemistry: B1B95/cc-pVDZ

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	0.099
2	H	0.014
3	H	0.037
4	H	0.014
5	O	-0.319
6	C	-0.025
7	H	0.030
8	H	0.037
9	H	0.028
10	C	-0.025
11	H	0.030
12	H	0.028
13	H	0.037
14	C	0.001
15	H	0.013

	x	y	z	Total
	-0.568	0.001	1.042	1.187
CHELPG
AIM
ESP

	x	y	z
x	8.105	0.000	0.270
y	0.000	7.359	-0.000
z	0.270	-0.000	6.655

<r²>	133.229
(<r²>)^1/2	11.542

All results from a given calculation for C4H10O (Propane, 2-methoxy-)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₁₀O (Propane, 2-methoxy-)