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	hartrees
Energy at 0K	-951.880785
Energy at 298.15K	-951.891280
Nuclear repulsion energy	336.818331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2974	2942	0.00
2	A_g	2947	2915	0.00
3	A_g	2623	2594	0.00
4	A_g	1393	1378	0.00
5	A_g	1391	1376	0.00
6	A_g	1337	1322	0.00
7	A_g	1189	1175	0.00
8	A_g	1108	1096	0.00
9	A_g	1071	1059	0.00
10	A_g	828	819	0.00
11	A_g	777	769	0.00
12	A_g	329	325	0.00
13	A_g	199	197	0.00
14	A_u	3038	3005	28.89
15	A_u	3005	2972	8.16
16	A_u	1243	1229	1.43
17	A_u	1034	1023	4.72
18	A_u	847	838	2.54
19	A_u	732	724	6.35
20	A_u	194	192	35.89
21	A_u	104	102	9.18
22	A_u	53	52	4.92
23	B_g	3035	3002	0.00
24	B_g	2986	2953	0.00
25	B_g	1249	1235	0.00
26	B_g	1189	1176	0.00
27	B_g	981	970	0.00
28	B_g	755	746	0.00
29	B_g	191	189	0.00
30	B_g	132	131	0.00
31	B_u	2976	2943	50.59
32	B_u	2955	2923	12.90
33	B_u	2623	2594	9.24
34	B_u	1408	1393	6.66
35	B_u	1388	1373	2.05
36	B_u	1267	1253	39.15
37	B_u	1147	1134	12.44
38	B_u	1066	1054	1.15
39	B_u	857	847	1.62
40	B_u	740	732	2.31
41	B_u	379	375	3.95
42	B_u	94	93	3.17

Atom	x (Å)	y (Å)	z (Å)
S1	1.474	3.060	0.000
S2	-1.474	-3.060	0.000
C3	1.474	1.239	0.000
C4	-1.474	-1.239	0.000
C5	0.045	0.755	0.000
C6	-0.045	-0.755	0.000
H7	2.832	3.219	0.000
H8	-2.832	-3.219	0.000
H9	-0.484	1.166	0.891
H10	-0.484	1.166	-0.891
H11	0.484	-1.166	0.891
H12	0.484	-1.166	-0.891
H13	-2.007	-0.862	-0.900
H14	-2.007	-0.862	0.900
H15	2.007	0.862	-0.900
H16	2.007	0.862	0.900

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.7923	1.8204	5.2126	2.7117	4.1059	1.3670	7.6129	2.8663	2.8663	4.4300	4.4300	5.3204	5.3204	2.4332	2.4332
S2	6.7923		5.2126	1.8204	4.1059	2.7117	7.6129	1.3670	4.4300	4.4300	2.8663	2.8663	2.4332	2.4332	5.3204	5.3204
C3	1.8204	5.2126		3.8515	1.5088	2.5069	2.4004	6.1978	2.1527	2.1527	2.7488	2.7488	4.1643	4.1643	1.1113	1.1113
C4	5.2126	1.8204	3.8515		2.5069	1.5088	6.1978	2.4004	2.7488	2.7488	2.1527	2.1527	1.1113	1.1113	4.1643	4.1643
C5	2.7117	4.1059	1.5088	2.5069		1.5126	3.7196	4.9057	1.1145	1.1145	2.1621	2.1621	2.7631	2.7631	2.1606	2.1606
C6	4.1059	2.7117	2.5069	1.5088	1.5126		4.9057	3.7196	2.1621	2.1621	1.1145	1.1145	2.1606	2.1606	2.7631	2.7631
H7	1.3670	7.6129	2.4004	6.1978	3.7196	4.9057		8.5741	4.0006	4.0006	5.0523	5.0523	6.3933	6.3933	2.6538	2.6538
H8	7.6129	1.3670	6.1978	2.4004	4.9057	3.7196	8.5741		5.0523	5.0523	4.0006	4.0006	2.6538	2.6538	6.3933	6.3933
H9	2.8663	4.4300	2.1527	2.7488	1.1145	2.1621	4.0006	5.0523		1.7811	2.5245	3.0896	3.1041	2.5358	3.0825	2.5093
H10	2.8663	4.4300	2.1527	2.7488	1.1145	2.1621	4.0006	5.0523	1.7811		3.0896	2.5245	2.5358	3.1041	2.5093	3.0825
H11	4.4300	2.8663	2.7488	2.1527	2.1621	1.1145	5.0523	4.0006	2.5245	3.0896		1.7811	3.0825	2.5093	3.1041	2.5358
H12	4.4300	2.8663	2.7488	2.1527	2.1621	1.1145	5.0523	4.0006	3.0896	2.5245	1.7811		2.5093	3.0825	2.5358	3.1041
H13	5.3204	2.4332	4.1643	1.1113	2.7631	2.1606	6.3933	2.6538	3.1041	2.5358	3.0825	2.5093		1.7997	4.3680	4.7242
H14	5.3204	2.4332	4.1643	1.1113	2.7631	2.1606	6.3933	2.6538	2.5358	3.1041	2.5093	3.0825	1.7997		4.7242	4.3680
H15	2.4332	5.3204	1.1113	4.1643	2.1606	2.7631	2.6538	6.3933	3.0825	2.5093	3.1041	2.5358	4.3680	4.7242		1.7997
H16	2.4332	5.3204	1.1113	4.1643	2.1606	2.7631	2.6538	6.3933	2.5093	3.0825	2.5358	3.1041	4.7242	4.3680	1.7997

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	108.717	S1	C3	H15	109.813
S1	C3	H16	109.813	S2	C4	C6	108.717
S2	C4	H13	109.813	S2	C4	H14	109.813
C3	S1	H7	96.681	C3	C5	C6	112.139
C3	C5	H9	109.373	C3	C5	H10	109.373
C4	S2	H8	96.681	C4	C6	C5	112.139
C4	C6	H11	109.373	C4	C6	H12	109.373
C5	C3	H15	110.177	C5	C3	H16	110.177
C5	C6	H11	109.846	C5	C6	H12	109.846
C6	C4	H13	110.177	C6	C4	H14	110.177
C6	C5	H9	109.846	C6	C5	H10	109.846
H9	C5	H10	106.081	H11	C6	H12	106.081
H13	C4	H14	108.138	H15	C3	H16	108.138

All results from a given calculation for C₄H₁₀S₂ (1,4-Butanedithiol)

using model chemistry: LSDA/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	S	-0.121
2	S	-0.121
3	C	-0.207
4	C	-0.207
5	C	-0.109
6	C	-0.109
7	H	0.107
8	H	0.107
9	H	0.070
10	H	0.070
11	H	0.070
12	H	0.070
13	H	0.095
14	H	0.095
15	H	0.095
16	H	0.095

	x	y	z
x	12.260	2.684	0.000
y	2.684	15.046	0.000
z	0.000	0.000	8.297

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H10S2 (1,4-Butanedithiol)

using model chemistry: LSDA/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₁₀S₂ (1,4-Butanedithiol)