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	hartrees
Energy at 0K	-952.352027
Energy at 298.15K	-952.363049
Nuclear repulsion energy	335.742028

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3206	2903	0.00
2	A_g	3168	2868	0.00
3	A_g	2865	2594	0.00
4	A_g	1615	1462	0.00
5	A_g	1613	1460	0.00
6	A_g	1537	1392	0.00
7	A_g	1398	1266	0.00
8	A_g	1183	1071	0.00
9	A_g	1115	1010	0.00
10	A_g	930	842	0.00
11	A_g	821	743	0.00
12	A_g	357	324	0.00
13	A_g	220	200	0.00
14	A_u	3264	2956	51.20
15	A_u	3216	2912	21.14
16	A_u	1428	1293	1.02
17	A_u	1194	1081	2.36
18	A_u	963	872	1.23
19	A_u	788	714	2.58
20	A_u	210	190	32.89
21	A_u	109	99	11.82
22	A_u	58	53	7.03
23	B_g	3260	2952	0.00
24	B_g	3196	2894	0.00
25	B_g	1442	1306	0.00
26	B_g	1362	1233	0.00
27	B_g	1133	1026	0.00
28	B_g	834	756	0.00
29	B_g	204	185	0.00
30	B_g	142	129	0.00
31	B_u	3208	2905	69.73
32	B_u	3172	2872	24.85
33	B_u	2865	2594	14.30
34	B_u	1629	1475	3.26
35	B_u	1610	1458	4.45
36	B_u	1477	1338	40.43
37	B_u	1340	1213	39.05
38	B_u	1113	1008	1.16
39	B_u	969	877	4.86
40	B_u	779	705	8.26
41	B_u	418	378	5.43
42	B_u	108	98	3.77

Atom	x (Å)	y (Å)	z (Å)
S1	1.345	3.158	0.000
S2	-1.345	-3.158	0.000
C3	1.417	1.336	0.000
C4	-1.417	-1.336	0.000
C5	0.000	0.765	0.000
C6	0.000	-0.765	0.000
H7	2.651	3.394	0.000
H8	-2.651	-3.394	0.000
H9	-0.535	1.132	0.873
H10	-0.535	1.132	-0.873
H11	0.535	-1.132	0.873
H12	0.535	-1.132	-0.873
H13	-1.956	-1.005	-0.879
H14	-1.956	-1.005	0.879
H15	1.956	1.005	-0.879
H16	1.956	1.005	0.879

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.8651	1.8238	5.2746	2.7448	4.1476	1.3273	7.6749	2.8983	2.8983	4.4522	4.4522	5.3846	5.3846	2.4048	2.4048
S2	6.8651		5.2746	1.8238	4.1476	2.7448	7.6749	1.3273	4.4522	4.4522	2.8983	2.8983	2.4048	2.4048	5.3846	5.3846
C3	1.8238	5.2746		3.8943	1.5273	2.5341	2.4003	6.2387	2.1474	2.1474	2.7621	2.7621	4.1979	4.1979	1.0828	1.0828
C4	5.2746	1.8238	3.8943		2.5341	1.5273	6.2387	2.4003	2.7621	2.7621	2.1474	2.1474	1.0828	1.0828	4.1979	4.1979
C5	2.7448	4.1476	1.5273	2.5341		1.5307	3.7336	4.9327	1.0873	1.0873	2.1557	2.1557	2.7802	2.7802	2.1573	2.1573
C6	4.1476	2.7448	2.5341	1.5273	1.5307		4.9327	3.7336	2.1557	2.1557	1.0873	1.0873	2.1573	2.1573	2.7802	2.7802
H7	1.3273	7.6749	2.4003	6.2387	3.7336	4.9327		8.6140	4.0037	4.0037	5.0723	5.0723	6.4300	6.4300	2.6396	2.6396
H8	7.6749	1.3273	6.2387	2.4003	4.9327	3.7336	8.6140		5.0723	5.0723	4.0037	4.0037	2.6396	2.6396	6.4300	6.4300
H9	2.8983	4.4522	2.1474	2.7621	1.0873	2.1557	4.0037	5.0723		1.7460	2.5033	3.0521	3.1070	2.5659	3.0473	2.4933
H10	2.8983	4.4522	2.1474	2.7621	1.0873	2.1557	4.0037	5.0723	1.7460		3.0521	2.5033	2.5659	3.1070	2.4933	3.0473
H11	4.4522	2.8983	2.7621	2.1474	2.1557	1.0873	5.0723	4.0037	2.5033	3.0521		1.7460	3.0473	2.4933	3.1070	2.5659
H12	4.4522	2.8983	2.7621	2.1474	2.1557	1.0873	5.0723	4.0037	3.0521	2.5033	1.7460		2.4933	3.0473	2.5659	3.1070
H13	5.3846	2.4048	4.1979	1.0828	2.7802	2.1573	6.4300	2.6396	3.1070	2.5659	3.0473	2.4933		1.7580	4.3970	4.7354
H14	5.3846	2.4048	4.1979	1.0828	2.7802	2.1573	6.4300	2.6396	2.5659	3.1070	2.4933	3.0473	1.7580		4.7354	4.3970
H15	2.4048	5.3846	1.0828	4.1979	2.1573	2.7802	2.6396	6.4300	3.0473	2.4933	3.1070	2.5659	4.3970	4.7354		1.7580
H16	2.4048	5.3846	1.0828	4.1979	2.1573	2.7802	2.6396	6.4300	2.4933	3.0473	2.5659	3.1070	4.7354	4.3970	1.7580

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.673	S1	C3	H15	108.973
S1	C3	H16	108.973	S2	C4	C6	109.673
S2	C4	H13	108.973	S2	C4	H14	108.973
C3	S1	H7	97.998	C3	C5	C6	111.929
C3	C5	H9	109.279	C3	C5	H10	109.279
C4	S2	H8	97.998	C4	C6	C5	111.929
C4	C6	H11	109.279	C4	C6	H12	109.279
C5	C3	H15	110.325	C5	C3	H16	110.325
C5	C6	H11	109.696	C5	C6	H12	109.696
C6	C4	H13	110.325	C6	C4	H14	110.325
C6	C5	H9	109.696	C6	C5	H10	109.696
H9	C5	H10	106.827	H11	C6	H12	106.827
H13	C4	H14	108.537	H15	C3	H16	108.537

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

using model chemistry: HF/6-31G(2df,p)

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	-0.239
2	S	-0.239
3	C	-0.268
4	C	-0.268
5	C	-0.253
6	C	-0.253
7	H	0.159
8	H	0.159
9	H	0.144
10	H	0.144
11	H	0.144
12	H	0.144
13	H	0.157
14	H	0.157
15	H	0.157
16	H	0.157

	x	y	z
x	10.840	2.094	0.000
y	2.094	14.503	0.000
z	0.000	0.000	8.991

<r²>	533.606
(<r²>)^1/2	23.100

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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