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	hartrees
Energy at 0K	-233.603789
Energy at 298.15K	-233.614746
HF Energy	-233.603789
Nuclear repulsion energy	197.066452

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3061	3018	45.51
2	A	3059	3016	21.13
3	A	3055	3012	35.89
4	A	3051	3009	70.66
5	A	3045	3002	0.00
6	A	2987	2945	25.33
7	A	2984	2943	5.83
8	A	2983	2941	77.66
9	A	2974	2933	13.34
10	A	2931	2890	62.01
11	A	1484	1463	11.52
12	A	1480	1459	2.91
13	A	1469	1449	1.26
14	A	1468	1448	5.73
15	A	1455	1435	0.02
16	A	1452	1431	2.24
17	A	1437	1417	0.06
18	A	1380	1361	14.74
19	A	1363	1344	2.07
20	A	1362	1343	14.39
21	A	1333	1315	6.37
22	A	1199	1182	4.03
23	A	1154	1137	6.91
24	A	1148	1132	1.71
25	A	1145	1129	114.01
26	A	1108	1092	17.64
27	A	1024	1010	60.38
28	A	913	901	0.40
29	A	899	886	0.02
30	A	881	869	18.32
31	A	758	747	9.58
32	A	540	532	1.84
33	A	410	404	8.09
34	A	362	357	1.08
35	A	302	298	0.68
36	A	237	234	1.76
37	A	234	230	0.02
38	A	171	169	1.64
39	A	40	40	2.14

Atom	x (Å)	y (Å)	z (Å)
C1	1.717	-0.000	0.411
H2	1.580	-0.893	1.039
H3	2.742	-0.001	0.030
H4	1.580	0.893	1.038
O5	0.872	-0.000	-0.728
C6	-1.011	-1.271	0.248
H7	-2.105	-1.321	0.243
H8	-0.621	-2.159	-0.258
H9	-0.686	-1.292	1.293
C10	-1.010	1.271	0.248
H11	-2.104	1.322	0.242
H12	-0.686	1.293	1.293
H13	-0.620	2.159	-0.258
C14	-0.544	0.000	-0.467
H15	-0.968	0.000	-1.478

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.0999	1.0931	1.0999	1.4186	3.0139	4.0473	3.2526	2.8681	3.0136	4.0470	2.8678	3.2519	2.4257	3.2831
H2	1.0999		1.7789	1.7858	2.1022	2.7348	3.7936	2.8514	2.3149	3.4661	4.3710	3.1577	3.9793	2.7520	3.6907
H3	1.0931	1.7789		1.7789	2.0179	3.9677	5.0276	4.0066	3.8751	3.9677	5.0276	3.8753	4.0066	3.3232	4.0044
H4	1.0999	1.7858	1.7789		2.1022	3.4672	4.3720	3.9806	3.1592	2.7347	3.7937	2.3153	2.8504	2.7523	3.6907
O5	1.4186	2.1022	2.0179	2.1022		2.4716	3.3976	2.6666	2.8603	2.4717	3.3976	2.8605	2.6667	1.4396	1.9865
C6	3.0139	2.7348	3.9677	3.4672	2.4716		1.0951	1.0940	1.0950	2.5415	2.8133	2.7871	3.4889	1.5306	2.1435
H7	4.0473	3.7936	5.0276	4.3720	3.3976	1.0951		1.7759	1.7654	2.8132	2.6422	3.1537	3.8163	2.1640	2.4488
H8	3.2526	2.8514	4.0066	3.9806	2.6666	1.0940	1.7759		1.7781	3.4889	3.8163	3.7848	4.3186	2.1707	2.5043
H9	2.8681	2.3149	3.8751	3.1592	2.8603	1.0950	1.7654	1.7781		2.7872	3.1539	2.5849	3.7848	2.1881	3.0707
C10	3.0136	3.4661	3.9677	2.7347	2.4717	2.5415	2.8132	3.4889	2.7872		1.0950	1.0950	1.0940	1.5306	2.1435
H11	4.0470	4.3710	5.0276	3.7937	3.3976	2.8133	2.6422	3.8163	3.1539	1.0950		1.7654	1.7759	2.1640	2.4487
H12	2.8678	3.1577	3.8753	2.3153	2.8605	2.7871	3.1537	3.7848	2.5849	1.0950	1.7654		1.7781	2.1881	3.0707
H13	3.2519	3.9793	4.0066	2.8504	2.6667	3.4889	3.8163	4.3186	3.7848	1.0940	1.7759	1.7781		2.1707	2.5044
C14	2.4257	2.7520	3.3232	2.7523	1.4396	1.5306	2.1640	2.1707	2.1881	1.5306	2.1640	2.1881	2.1707		1.0965
H15	3.2831	3.6907	4.0044	3.6907	1.9865	2.1435	2.4488	2.5043	3.0707	2.1435	2.4487	3.0707	2.5044	1.0965

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	117.169	H2	C1	H3	108.309
H2	C1	H4	108.560	H2	C1	O5	112.600
H3	C1	H4	108.310	H3	C1	O5	106.283
H4	C1	O5	112.598	O5	C14	C6	113.078
O5	C14	C10	113.084	O5	C14	H15	101.996
C6	C14	C10	112.447	C6	C14	H15	107.705
H7	C6	H8	108.375	H7	C6	H9	107.343
H7	C6	C14	110.030	H8	C6	H9	108.615
H8	C6	C14	110.498	H9	C6	C14	111.863
C10	C14	H15	107.704	H11	C10	H12	107.343
H11	C10	H13	108.375	H11	C10	C14	110.029
H12	C10	H13	108.615	H12	C10	C14	111.864
H13	C10	C14	110.499

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

using model chemistry: B97D3/cc-pVTZ

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	-0.085
2	H	0.051
3	H	0.099
4	H	0.051
5	O	-0.279
6	C	-0.259
7	H	0.077
8	H	0.088
9	H	0.075
10	C	-0.259
11	H	0.077
12	H	0.075
13	H	0.088
14	C	0.133
15	H	0.068

	x	y	z	Total
	-0.607	0.001	1.030	1.196
CHELPG
AIM
ESP

	x	y	z
x	9.104	0.000	0.252
y	0.000	8.337	0.000
z	0.252	0.000	7.481

<r²>	134.946
(<r²>)^1/2	11.617

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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