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	hartrees
Energy at 0K	-954.758611
Energy at 298.15K	-954.769305
HF Energy	-954.758611
Nuclear repulsion energy	334.876098

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3089	2942	0.00
2	A_g	3058	2913	0.00
3	A_g	2780	2649	0.00
4	A_g	1510	1439	0.00
5	A_g	1505	1433	0.00
6	A_g	1421	1354	0.00
7	A_g	1299	1237	0.00
8	A_g	1122	1069	0.00
9	A_g	1073	1022	0.00
10	A_g	873	832	0.00
11	A_g	783	746	0.00
12	A_g	342	325	0.00
13	A_g	209	200	0.00
14	A_u	3152	3003	36.35
15	A_u	3115	2968	17.64
16	A_u	1333	1270	1.60
17	A_u	1122	1069	4.52
18	A_u	912	869	1.95
19	A_u	758	723	3.58
20	A_u	183	174	37.11
21	A_u	101	96	10.65
22	A_u	52	50	6.22
23	B_g	3149	3000	0.00
24	B_g	3097	2951	0.00
25	B_g	1344	1280	0.00
26	B_g	1268	1208	0.00
27	B_g	1063	1013	0.00
28	B_g	796	758	0.00
29	B_g	181	173	0.00
30	B_g	139	132	0.00
31	B_u	3090	2944	61.99
32	B_u	3064	2918	23.88
33	B_u	2780	2648	28.03
34	B_u	1521	1449	6.95
35	B_u	1502	1431	4.39
36	B_u	1370	1305	49.94
37	B_u	1248	1189	26.40
38	B_u	1069	1018	0.41
39	B_u	907	864	5.16
40	B_u	744	709	3.44
41	B_u	398	379	6.02
42	B_u	101	96	4.22

Atom	x (Å)	y (Å)	z (Å)
S1	1.468	3.115	0.000
S2	-1.468	-3.115	0.000
C3	1.468	1.282	0.000
C4	-1.468	-1.282	0.000
C5	0.030	0.765	0.000
C6	-0.030	-0.765	0.000
H7	2.799	3.289	0.000
H8	-2.799	-3.289	0.000
H9	-0.496	1.154	0.881
H10	-0.496	1.154	-0.881
H11	0.496	-1.154	0.881
H12	0.496	-1.154	-0.881
H13	-1.995	-0.921	-0.888
H14	-1.995	-0.921	0.888
H15	1.995	0.921	-0.888
H16	1.995	0.921	0.888

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.8862	1.8329	5.2862	2.7544	4.1589	1.3430	7.6953	2.9112	2.9112	4.4657	4.4657	5.3912	5.3912	2.4242	2.4242
S2	6.8862		5.2862	1.8329	4.1589	2.7544	7.6953	1.3430	4.4657	4.4657	2.9112	2.9112	2.4242	2.4242	5.3912	5.3912
C3	1.8329	5.2862		3.8970	1.5279	2.5362	2.4091	6.2530	2.1557	2.1557	2.7665	2.7665	4.1988	4.1988	1.0934	1.0934
C4	5.2862	1.8329	3.8970		2.5362	1.5279	6.2530	2.4091	2.7665	2.7665	2.1557	2.1557	1.0934	1.0934	4.1988	4.1988
C5	2.7544	4.1589	1.5279	2.5362		1.5319	3.7471	4.9440	1.0970	1.0970	2.1627	2.1627	2.7805	2.7805	2.1619	2.1619
C6	4.1589	2.7544	2.5362	1.5279	1.5319		4.9440	3.7471	2.1627	2.1627	1.0970	1.0970	2.1619	2.1619	2.7805	2.7805
H7	1.3430	7.6953	2.4091	6.2530	3.7471	4.9440		8.6384	4.0240	4.0240	5.0819	5.0819	6.4420	6.4420	2.6538	2.6538
H8	7.6953	1.3430	6.2530	2.4091	4.9440	3.7471	8.6384		5.0819	5.0819	4.0240	4.0240	2.6538	2.6538	6.4420	6.4420
H9	2.9112	4.4657	2.1557	2.7665	1.0970	2.1627	4.0240	5.0819		1.7623	2.5118	3.0684	3.1117	2.5601	3.0635	2.5013
H10	2.9112	4.4657	2.1557	2.7665	1.0970	2.1627	4.0240	5.0819	1.7623		3.0684	2.5118	2.5601	3.1117	2.5013	3.0635
H11	4.4657	2.9112	2.7665	2.1557	2.1627	1.0970	5.0819	4.0240	2.5118	3.0684		1.7623	3.0635	2.5013	3.1117	2.5601
H12	4.4657	2.9112	2.7665	2.1557	2.1627	1.0970	5.0819	4.0240	3.0684	2.5118	1.7623		2.5013	3.0635	2.5601	3.1117
H13	5.3912	2.4242	4.1988	1.0934	2.7805	2.1619	6.4420	2.6538	3.1117	2.5601	3.0635	2.5013		1.7751	4.3946	4.7396
H14	5.3912	2.4242	4.1988	1.0934	2.7805	2.1619	6.4420	2.6538	2.5601	3.1117	2.5013	3.0635	1.7751		4.7396	4.3946
H15	2.4242	5.3912	1.0934	4.1988	2.1619	2.7805	2.6538	6.4420	3.0635	2.5013	3.1117	2.5601	4.3946	4.7396		1.7751
H16	2.4242	5.3912	1.0934	4.1988	2.1619	2.7805	2.6538	6.4420	2.5013	3.0635	2.5601	3.1117	4.7396	4.3946	1.7751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.753	S1	C3	H15	109.249
S1	C3	H16	109.249	S2	C4	C6	109.753
S2	C4	H13	109.249	S2	C4	H14	109.249
C3	S1	H7	97.477	C3	C5	C6	111.972
C3	C5	H9	109.327	C3	C5	H10	109.327
C4	S2	H8	97.477	C4	C6	C5	111.972
C4	C6	H11	109.327	C4	C6	H12	109.327
C5	C3	H15	110.022	C5	C3	H16	110.022
C5	C6	H11	109.598	C5	C6	H12	109.598
C6	C4	H13	110.022	C6	C4	H14	110.022
C6	C5	H9	109.598	C6	C5	H10	109.598
H9	C5	H10	106.886	H11	C6	H12	106.886
H13	C4	H14	108.521	H15	C3	H16	108.521

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

using model chemistry: wB97X-D/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	-0.107
2	S	-0.107
3	C	-0.473
4	C	-0.473
5	C	-0.200
6	C	-0.200
7	H	0.067
8	H	0.067
9	H	0.168
10	H	0.168
11	H	0.168
12	H	0.168
13	H	0.189
14	H	0.189
15	H	0.189
16	H	0.189

	x	y	z
x	11.888	2.148	0.000
y	2.148	15.507	0.000
z	0.000	0.000	10.578

<r²>	534.189
(<r²>)^1/2	23.113

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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