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	hartrees
Energy at 0K	-232.154912
Energy at 298.15K	-232.166366
Nuclear repulsion energy	198.406362

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3276	2975	49.76
2	A	3263	2963	52.54
3	A	3260	2960	19.46
4	A	3257	2958	109.11
5	A	3247	2949	5.92
6	A	3224	2927	82.13
7	A	3213	2917	8.04
8	A	3184	2891	24.02
9	A	3176	2884	18.14
10	A	3164	2873	42.47
11	A	1618	1469	7.67
12	A	1612	1463	5.84
13	A	1605	1458	3.02
14	A	1597	1450	3.57
15	A	1587	1441	0.15
16	A	1582	1437	0.08
17	A	1582	1436	3.43
18	A	1535	1394	24.93
19	A	1521	1381	21.65
20	A	1508	1369	0.36
21	A	1471	1336	2.49
22	A	1350	1226	137.26
23	A	1313	1193	83.12
24	A	1272	1155	4.97
25	A	1267	1151	5.69
26	A	1226	1113	18.34
27	A	1164	1057	38.48
28	A	1006	914	0.05
29	A	1002	910	20.10
30	A	988	897	0.00
31	A	840	763	9.60
32	A	590	536	1.98
33	A	446	405	10.88
34	A	392	356	1.10
35	A	323	293	0.93
36	A	283	257	0.01
37	A	276	251	1.76
38	A	190	172	2.83
39	A	52	47	2.85

Atom	x (Å)	y (Å)	z (Å)
C1	1.722	-0.000	0.391
H2	1.605	-0.887	1.021
H3	2.733	-0.002	-0.013
H4	1.607	0.889	1.018
O5	0.853	-0.001	-0.700
C6	-1.009	-1.269	0.245
H7	-2.100	-1.321	0.224
H8	-0.614	-2.151	-0.262
H9	-0.700	-1.304	1.292
C10	-1.008	1.270	0.244
H11	-2.099	1.324	0.223
H12	-0.698	1.305	1.291
H13	-0.611	2.151	-0.263
C14	-0.536	0.000	-0.458
H15	-0.959	0.000	-1.464

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.0939	1.0889	1.0939	1.3943	3.0150	4.0473	3.2417	2.8938	3.0141	4.0468	2.8932	3.2401	2.4120	3.2594
H2	1.0939		1.7674	1.7758	2.0763	2.7540	3.8151	2.8582	2.3578	3.4761	4.3868	3.1914	3.9738	2.7493	3.6787
H3	1.0889	1.7674		1.7674	2.0012	3.9593	5.0156	3.9854	3.8961	3.9593	5.0156	3.8964	3.9849	3.2990	3.9663
H4	1.0939	1.7758	1.7674		2.0762	3.4784	4.3886	3.9766	3.1945	2.7535	3.8150	2.3585	2.8556	2.7497	3.6785
O5	1.3943	2.0763	2.0012	2.0762		2.4431	3.3644	2.6395	2.8417	2.4433	3.3644	2.8420	2.6395	1.4101	1.9663
C6	3.0150	2.7540	3.9593	3.4784	2.4431		1.0924	1.0916	1.0924	2.5388	2.8123	2.7960	3.4806	1.5258	2.1288
H7	4.0473	3.8151	5.0156	4.3886	3.3644	1.0924		1.7703	1.7616	2.8120	2.6449	3.1627	3.8097	2.1581	2.4283
H8	3.2417	2.8582	3.9854	3.9766	2.6395	1.0916	1.7703		1.7716	3.4806	3.8097	3.7903	4.3025	2.1614	2.4879
H9	2.8938	2.3578	3.8961	3.1945	2.8417	1.0924	1.7616	1.7716		2.7963	3.1635	2.6096	3.7903	2.1884	3.0595
C10	3.0141	3.4761	3.9593	2.7535	2.4433	2.5388	2.8120	3.4806	2.7963		1.0924	1.0924	1.0916	1.5258	2.1288
H11	4.0468	4.3868	5.0156	3.8150	3.3644	2.8123	2.6449	3.8097	3.1635	1.0924		1.7616	1.7703	2.1581	2.4281
H12	2.8932	3.1914	3.8964	2.3585	2.8420	2.7960	3.1627	3.7903	2.6096	1.0924	1.7616		1.7717	2.1885	3.0595
H13	3.2401	3.9738	3.9849	2.8556	2.6395	3.4806	3.8097	4.3025	3.7903	1.0916	1.7703	1.7717		2.1615	2.4881
C14	2.4120	2.7493	3.2990	2.7497	1.4101	1.5258	2.1581	2.1614	2.1884	1.5258	2.1581	2.1885	2.1615		1.0909
H15	3.2594	3.6787	3.9663	3.6785	1.9663	2.1288	2.4283	2.4879	3.0595	2.1288	2.4281	3.0595	2.4881	1.0909

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	118.656	H2	C1	H3	108.133
H2	C1	H4	108.521	H2	C1	O5	112.558
H3	C1	H4	108.134	H3	C1	O5	106.750
H4	C1	O5	112.556	O5	C14	C6	112.583
O5	C14	C10	112.591	O5	C14	H15	102.918
C6	C14	C10	112.598	C6	C14	H15	107.724
H7	C6	H8	108.307	H7	C6	H9	107.474
H7	C6	C14	109.922	H8	C6	H9	108.427
H8	C6	C14	110.233	H9	C6	C14	112.355
C10	C14	H15	107.724	H11	C10	H12	107.474
H11	C10	H13	108.304	H11	C10	C14	109.921
H12	C10	H13	108.429	H12	C10	C14	112.355
H13	C10	C14	110.234

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

using model chemistry: HF/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	CHELPG
1	C	0.187	0.223
2	H	0.009	-0.016
3	H	0.038	0.029
4	H	0.009	-0.015
5	O	-0.482	-0.559
6	C	-0.029	-0.257
7	H	0.030	0.036
8	H	0.040	0.061
9	H	0.026	0.055
10	C	-0.029	-0.257
11	H	0.030	0.036
12	H	0.026	0.055
13	H	0.040	0.061
14	C	0.084	0.614
15	H	0.020	-0.066

	x	y	z	Total
	-0.561	0.002	1.201	1.325
CHELPG
AIM
ESP

	x	y	z
x	7.549	0.000	0.213
y	0.000	6.908	-0.000
z	0.213	-0.000	6.313

<r²>	133.994
(<r²>)^1/2	11.576

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

using model chemistry: HF/cc-pVDZ

States and conformations

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