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	hartrees
Energy at 0K	-658.690814
Energy at 298.15K
HF Energy	-658.690814
Nuclear repulsion energy	301.699780

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3619	3427	47.25
2	A	3608	3417	4.37
3	A	3572	3383	6.66
4	A	3568	3379	64.93
5	A	3509	3323	0.95
6	A	3483	3299	2.99
7	A	1734	1642	71.97
8	A	1725	1634	28.37
9	A	1604	1519	138.43
10	A	1546	1464	171.55
11	A	1413	1339	59.25
12	A	1352	1280	0.84
13	A	1332	1262	0.63
14	A	1319	1249	74.95
15	A	1220	1155	112.04
16	A	1141	1080	62.02
17	A	972	921	151.80
18	A	882	835	170.57
19	A	794	752	19.24
20	A	655	620	11.04
21	A	611	579	21.35
22	A	610	578	35.41
23	A	485	460	5.98
24	A	483	458	58.40
25	A	327	310	96.50
26	A	295	279	9.02
27	A	246	233	6.45
28	A	205	194	52.02
29	A	107	101	23.46
30	A	92i	87i	20.19

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	-0.210	-0.002
S2	-1.242	-1.335	0.002
N3	-0.139	1.135	0.000
N4	-1.384	1.748	0.001
N5	1.291	-0.629	-0.010
N6	2.358	0.269	0.005
H7	2.922	0.127	0.839
H8	2.942	0.128	-0.817
H9	-1.479	2.330	0.827
H10	-1.486	2.319	-0.833
H11	0.721	1.674	-0.006
H12	1.431	-1.631	0.003

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.6674	1.3509	2.3907	1.3680	2.4174	3.0705	3.0819	3.0478	3.0424	2.0213	2.0250
S2	1.6674		2.7053	3.0865	2.6291	3.9411	4.4919	4.5067	3.7640	3.7558	3.5929	2.6892
N3	1.3509	2.7053		1.3873	2.2706	2.6428	3.3305	3.3423	1.9765	1.9770	1.0151	3.1806
N4	2.3907	3.0865	1.3873		3.5779	4.0232	4.6768	4.6903	1.0153	1.0154	2.1062	4.3977
N5	1.3680	2.6291	2.2706	3.5779		1.3950	1.9886	1.9870	4.1382	4.1320	2.3723	1.0119
N6	2.4174	3.9411	2.6428	4.0232	1.3950		1.0174	1.0172	4.4321	4.4358	2.1570	2.1142
H7	3.0705	4.4919	3.3305	4.6768	1.9886	1.0174		1.6557	4.9217	5.1992	2.8201	2.4519
H8	3.0819	4.5067	3.3423	4.6903	1.9870	1.0172	1.6557		5.2048	4.9397	2.8244	2.4590
H9	3.0478	3.7640	1.9765	1.0153	4.1382	4.4321	4.9217	5.2048		1.6606	2.4424	4.9832
H10	3.0424	3.7558	1.9770	1.0154	4.1320	4.4358	5.1992	4.9397	1.6606		2.4435	4.9805
H11	2.0213	3.5929	1.0151	2.1062	2.3723	2.1570	2.8201	2.8244	2.4424	2.4435		3.3804
H12	2.0250	2.6892	3.1806	4.3977	1.0119	2.1142	2.4519	2.4590	4.9832	4.9805	3.3804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	121.632	C1	N3	H11	116.651
C1	N5	N6	122.071	C1	N5	H12	115.812
S2	C1	N3	127.037	S2	C1	N5	119.706
N3	C1	N5	113.257	N3	N4	H9	109.728
N3	N4	H10	109.768	N4	N3	H11	121.715
N5	N6	H7	110.057	N5	N6	H8	109.932
N6	N5	H12	122.087	H7	N6	H8	108.930
H9	N4	H10	109.724

All results from a given calculation for CH₆N₄S (Carbonothioic dihydrazide)

using model chemistry: M06-2X/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
1	C	0.418
2	S	-0.305
3	N	-0.539
4	N	-0.555
5	N	-0.524
6	N	-0.625
7	H	0.351
8	H	0.352
9	H	0.340
10	H	0.340
11	H	0.376
12	H	0.371

	x	y	z	Total
	5.893	3.956	0.018	7.098
CHELPG
AIM
ESP

	x	y	z
x	10.604	1.169	-0.003
y	1.169	9.500	-0.003
z	-0.003	-0.003	4.921

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH6N4S (Carbonothioic dihydrazide)

using model chemistry: M06-2X/6-31G*

States and conformations

All results from a given calculation for CH₆N₄S (Carbonothioic dihydrazide)