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	hartrees
Energy at 0K	-631.853107
Energy at 298.15K	-631.864521
Nuclear repulsion energy	333.321787

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3015	14.51
2	A	3143	3008	16.04
3	A	3136	3002	16.25
4	A	3134	2999	19.30
5	A	3127	2993	5.13
6	A	3124	2990	2.22
7	A	3087	2955	5.39
8	A	3082	2949	12.10
9	A	3061	2930	20.26
10	A	3060	2929	15.81
11	A	1507	1442	1.17
12	A	1502	1438	5.52
13	A	1496	1432	6.75
14	A	1495	1431	8.95
15	A	1472	1409	8.80
16	A	1450	1388	6.47
17	A	1411	1351	3.76
18	A	1402	1342	8.00
19	A	1302	1246	1.01
20	A	1276	1222	2.92
21	A	1256	1202	1.44
22	A	1249	1195	0.21
23	A	1120	1072	116.57
24	A	1088	1041	15.16
25	A	1074	1028	4.58
26	A	1058	1013	2.22
27	A	1014	970	1.72
28	A	992	949	1.89
29	A	974	932	6.77
30	A	794	760	8.13
31	A	751	718	10.67
32	A	685	656	16.99
33	A	608	582	6.61
34	A	467	447	4.49
35	A	369	353	2.39
36	A	302	289	4.36
37	A	280	268	0.47
38	A	200	191	2.90
39	A	197	189	3.48
40	A	184	176	3.95
41	A	125	119	2.29
42	A	110	105	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	1.354	1.511	0.555
H2	2.068	2.304	0.344
H3	0.518	1.955	1.091
H4	1.834	0.779	1.202
C5	-2.232	0.642	-0.099
H6	-2.521	0.253	-1.074
H7	-3.138	0.745	0.495
H8	-1.820	1.638	-0.241
C9	-1.252	-0.279	0.594
H10	-1.712	-1.229	0.859
H11	-0.826	0.143	1.500
C12	0.913	0.841	-0.725
H13	0.219	1.433	-1.319
S14	0.147	-0.791	-0.447
O15	1.072	-1.531	0.464
H16	1.764	0.596	-1.358

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0877	1.0878	1.0884	3.7473	4.3878	4.5569	3.2741	3.1623	4.1234	2.7418	1.5105	2.1918	2.7857	3.0568	2.1592
H2	1.0877		1.7561	1.7649	4.6317	5.2232	5.4367	3.9877	4.2146	5.2000	3.7925	2.1491	2.6347	3.7276	3.9641	2.4296
H3	1.0878	1.7561		1.7681	3.2715	4.1012	3.8966	2.7088	2.8937	3.8943	2.2926	2.1667	2.4837	3.1691	3.5852	3.0649
H4	1.0884	1.7649	1.7681		4.2711	4.9419	5.0215	4.0207	3.3189	4.0896	2.7511	2.1363	3.0640	2.8338	2.5423	2.5668
C5	3.7473	4.6317	3.2715	4.2711		1.0889	1.0879	1.0878	1.5125	2.1653	2.1869	3.2126	2.8504	2.7987	3.9944	4.1898
H6	4.3878	5.2232	4.1012	4.9419	1.0889		1.7560	1.7622	2.1618	2.5667	3.0842	3.5013	2.9941	2.9326	4.2963	4.3083
H7	4.5569	5.4367	3.8966	5.0215	1.0879	1.7560		1.7544	2.1476	2.4617	2.5913	4.2311	3.8775	3.7461	4.7855	5.2421
H8	3.2741	3.9877	2.7088	4.0207	1.0878	1.7622	1.7544		2.1668	3.0731	2.5007	2.8871	2.3154	3.1319	4.3477	3.8953
C9	3.1623	4.2146	2.8937	3.3189	1.5125	2.1618	2.1476	2.1668		1.0882	1.0877	2.7712	2.9592	1.8172	2.6432	3.6975
H10	4.1234	5.2000	3.8943	4.0896	2.1653	2.5667	2.4617	3.0731	1.0882		1.7551	3.6990	3.9451	2.3140	2.8282	4.5087
H11	2.7418	3.7925	2.2926	2.7511	2.1869	3.0842	2.5913	2.5007	1.0877	1.7551		2.9088	3.2720	2.3692	2.7353	3.8835
C12	1.5105	2.1491	2.1667	2.1363	3.2126	3.5013	4.2311	2.8871	2.7712	3.6990	2.9088		1.0886	1.8235	2.6578	1.0884
H13	2.1918	2.6347	2.4837	3.0640	2.8504	2.9941	3.8775	2.3154	2.9592	3.9451	3.2720	1.0886		2.3900	3.5628	1.7572
S14	2.7857	3.7276	3.1691	2.8338	2.7987	2.9326	3.7461	3.1319	1.8172	2.3140	2.3692	1.8235	2.3900		1.4947	2.3168
O15	3.0568	3.9641	3.5852	2.5423	3.9944	4.2963	4.7855	4.3477	2.6432	2.8282	2.7353	2.6578	3.5628	1.4947		2.8848
H16	2.1592	2.4296	3.0649	2.5668	4.1898	4.3083	5.2421	3.8953	3.6975	4.5087	3.8835	1.0884	1.7572	2.3168	2.8848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	113.996	C1	C12	S14	113.012
C1	C12	H16	111.326	H2	C1	H3	107.654
H2	C1	H4	108.391	H2	C1	C12	110.554
H3	C1	H4	108.678	H3	C1	C12	111.971
H4	C1	C12	109.499	C5	C9	H10	111.695
C5	C9	H11	113.501	C5	C9	S14	114.077
H6	C5	H7	107.555	H6	C5	H8	108.118
H6	C5	C9	111.370	H7	C5	H8	107.488
H7	C5	C9	110.289	H8	C5	C9	111.840
C9	S14	C12	99.135	C9	S14	O15	105.479
H10	C9	H11	107.537	H10	C9	S14	102.679
H11	C9	S14	106.573	C12	S14	O15	106.020
H13	C12	S14	107.623	H13	C12	H16	107.640
S14	C12	H16	102.479

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

using model chemistry: B1B95/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	-0.384
2	H	0.130
3	H	0.121
4	H	0.154
5	C	-0.386
6	H	0.132
7	H	0.135
8	H	0.127
9	C	-0.266
10	H	0.144
11	H	0.150
12	C	-0.268
13	H	0.134
14	S	0.468
15	O	-0.536
16	H	0.144

	x	y	z	Total
	-2.271	3.205	-0.905	4.031
CHELPG
AIM
ESP

	x	y	z
x	11.715	0.106	-0.188
y	0.106	10.631	-0.233
z	-0.188	-0.233	9.324

<r²>	217.334
(<r²>)^1/2	14.742

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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