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	hartrees
Energy at 0K	-629.434823
Energy at 298.15K	-629.446182
Nuclear repulsion energy	320.225165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3338	3014	5.32
2	A	3326	3003	7.69
3	A	3307	2986	0.14
4	A	3278	2960	30.78
5	A	3274	2956	24.71
6	A	3266	2949	20.42
7	A	3265	2948	5.63
8	A	3256	2940	10.63
9	A	3201	2891	26.14
10	A	3200	2889	23.15
11	A	1666	1504	6.02
12	A	1658	1497	7.66
13	A	1655	1494	7.20
14	A	1653	1493	12.75
15	A	1631	1473	19.34
16	A	1626	1468	5.21
17	A	1589	1434	7.62
18	A	1583	1429	14.34
19	A	1461	1319	6.42
20	A	1440	1300	27.43
21	A	1407	1270	2.88
22	A	1391	1256	1.59
23	A	1222	1103	11.13
24	A	1183	1068	5.26
25	A	1177	1063	8.39
26	A	1162	1050	3.03
27	A	1079	974	5.02
28	A	1073	969	3.41
29	A	882	797	8.72
30	A	852	769	4.54
31	A	710	641	0.66
32	A	688	622	7.85
33	A	619	559	1.97
34	A	440	397	2.48
35	A	373	337	1.99
36	A	273	246	3.21
37	A	266	240	1.02
38	A	217	196	2.30
39	A	212	192	12.94
40	A	185	167	8.86
41	A	116	105	4.22
42	A	54	49	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	1.623	1.347	0.606
H2	2.358	2.122	0.419
H3	0.868	1.763	1.262
H4	2.106	0.523	1.112
C5	-2.331	0.742	-0.019
H6	-2.736	0.366	-0.951
H7	-3.160	0.899	0.662
H8	-1.881	1.708	-0.209
C9	-1.347	-0.238	0.598
H10	-1.807	-1.188	0.825
H11	-0.886	0.131	1.501
C12	1.036	0.873	-0.713
H13	0.390	1.600	-1.182
S14	0.049	-0.716	-0.549
O15	1.033	-1.677	0.489
H16	1.814	0.604	-1.411

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0843	1.0830	1.0805	4.0490	4.7315	4.8040	3.6158	3.3663	4.2706	2.9288	1.5194	2.1866	2.8399	3.0832	2.1582
H2	1.0843		1.7493	1.7609	4.9077	5.5593	5.6567	4.3050	4.3961	5.3353	3.9576	2.1418	2.5896	3.7840	4.0241	2.4389
H3	1.0830	1.7493		1.7579	3.5942	4.4536	4.1627	3.1183	3.0575	4.0063	2.4080	2.1722	2.4952	3.1766	3.5291	3.0631
H4	1.0805	1.7609	1.7579		4.5842	5.2651	5.2979	4.3640	3.5726	4.2801	3.0427	2.1442	3.0604	2.9193	2.5259	2.5415
C5	4.0490	4.9077	3.5942	4.5842		1.0831	1.0838	1.0831	1.5199	2.1701	2.1844	3.4405	3.0814	2.8414	4.1745	4.3753
H6	4.7315	5.5593	4.4536	5.2651	1.0831		1.7507	1.7558	2.1662	2.5354	3.0800	3.8132	3.3688	3.0149	4.5221	4.5796
H7	4.8040	5.6567	4.1627	5.2979	1.0838	1.7507		1.7463	2.1408	2.4918	2.5420	4.4152	4.0610	3.7909	4.9236	5.3968
H8	3.6158	4.3050	3.1183	4.3640	1.0831	1.7558	1.7463		2.1737	3.0759	2.5305	3.0756	2.4728	3.1174	4.5209	4.0397
C9	3.3663	4.3961	3.0575	3.5726	1.5199	2.1662	2.1408	2.1737		1.0794	1.0786	2.9377	3.0924	1.8687	2.7830	3.8389
H10	4.2706	5.3353	4.0063	4.2801	2.1701	2.5354	2.4918	3.0759	1.0794		1.7442	3.8333	4.0775	2.3569	2.9012	4.6177
H11	2.9288	3.9576	2.4080	3.0427	2.1844	3.0800	2.5420	2.5305	1.0786	1.7442		3.0245	3.3145	2.4068	2.8238	3.9997
C12	1.5194	2.1418	2.1722	2.1442	3.4405	3.8132	4.4152	3.0756	2.9377	3.8333	3.0245		1.0797	1.8777	2.8194	1.0798
H13	2.1866	2.5896	2.4952	3.0604	3.0814	3.3688	4.0610	2.4728	3.0924	4.0775	3.3145	1.0797		2.4253	3.7345	1.7533
S14	2.8399	3.7840	3.1766	2.9193	2.8414	3.0149	3.7909	3.1174	1.8687	2.3569	2.4068	1.8777	2.4253		1.7228	2.3666
O15	3.0832	4.0241	3.5291	2.5259	4.1745	4.5221	4.9236	4.5209	2.7830	2.9012	2.8238	2.8194	3.7345	1.7228		3.0701
H16	2.1582	2.4389	3.0631	2.5415	4.3753	4.5796	5.3968	4.0397	3.8389	4.6177	3.9997	1.0798	1.7533	2.3666	3.0701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	113.468	C1	C12	S14	113.012
C1	C12	H16	111.137	H2	C1	H3	107.624
H2	C1	H4	108.858	H2	C1	C12	109.549
H3	C1	H4	108.684	H3	C1	C12	112.073
H4	C1	C12	109.973	C5	C9	H10	112.099
C5	C9	H11	113.328	C5	C9	S14	113.570
H6	C5	H7	107.784	H6	C5	H8	108.294
H6	C5	C9	111.549	H7	C5	H8	107.393
H7	C5	C9	109.479	H8	C5	C9	112.161
C9	S14	C12	103.284	C9	S14	O15	101.511
H10	C9	H11	107.858	H10	C9	S14	102.864
H11	C9	S14	106.389	C12	S14	O15	102.999
H13	C12	S14	107.074	H13	C12	H16	108.559
S14	C12	H16	102.958

All results from a given calculation for C₄H₁₀OS (Diethyl sulfoxide)

using model chemistry: HF/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	CHELPG
1	C	-0.468	-0.060
2	H	0.174	0.001
3	H	0.155	0.035
4	H	0.237	0.066
5	C	-0.476	-0.190
6	H	0.180	0.049
7	H	0.186	0.052
8	H	0.166	0.088
9	C	-0.567	0.095
10	H	0.231	0.102
11	H	0.229	0.037
12	C	-0.569	0.136
13	H	0.196	-0.018
14	S	0.874	0.092
15	O	-0.774	-0.563
16	H	0.226	0.078

	x	y	z	Total
	-2.833	4.709	-1.187	5.622
CHELPG	-2.841	4.646	-1.250	5.587
AIM
ESP

	x	y	z
x	10.512	-0.092	-0.263
y	-0.092	9.316	-0.588
z	-0.263	-0.588	7.843

<r²>	233.999
(<r²>)^1/2	15.297

All results from a given calculation for C4H10OS (Diethyl sulfoxide)

using model chemistry: HF/6-31G

States and conformations

All results from a given calculation for C₄H₁₀OS (Diethyl sulfoxide)