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	hartrees
Energy at 0K	-656.579018
Energy at 298.15K	-656.588471
HF Energy	-656.579018
Nuclear repulsion energy	303.482385

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3544	3503	13.32
2	A	3478	3438	10.97
3	A	3464	3425	33.12
4	A	3445	3406	0.68
5	A	3396	3357	6.04
6	A	3338	3299	51.87
7	A	1635	1616	80.06
8	A	1618	1600	32.30
9	A	1516	1498	70.78
10	A	1465	1448	171.01
11	A	1341	1326	30.41
12	A	1273	1259	20.20
13	A	1258	1244	0.00
14	A	1239	1225	0.03
15	A	1192	1178	93.96
16	A	1113	1101	45.92
17	A	831	822	73.48
18	A	767	758	110.71
19	A	695	687	53.83
20	A	663	655	47.61
21	A	629	621	4.56
22	A	560	554	100.16
23	A	524	518	40.35
24	A	480	474	5.52
25	A	329	325	60.64
26	A	286	282	9.04
27	A	230	227	8.15
28	A	194	192	22.04
29	A	130	128	25.36
30	A	75	74	14.24

Atom	x (Å)	y (Å)	z (Å)
C1	-0.017	-0.214	-0.002
S2	-1.270	-1.299	0.001
N3	-0.106	1.131	-0.001
N4	-1.308	1.773	0.001
N5	1.272	-0.659	-0.006
N6	2.335	0.218	0.003
H7	2.904	0.134	0.849
H8	2.916	0.134	-0.834
H9	-1.469	2.313	0.849
H10	-1.473	2.311	-0.848
H11	0.800	1.621	-0.004
H12	1.381	-1.675	0.004

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.6575	1.3477	2.3698	1.3638	2.3909	3.0616	3.0687	3.0366	3.0358	2.0090	2.0214
S2	1.6575		2.6944	3.0727	2.6216	3.9106	4.4932	4.5028	3.7160	3.7147	3.5796	2.6767
N3	1.3477	2.6944		1.3630	2.2586	2.6055	3.2820	3.2891	1.9952	1.9955	1.0300	3.1748
N4	2.3698	3.0727	1.3630		3.5457	3.9607	4.5980	4.6070	1.0186	1.0186	2.1132	4.3721
N5	1.3638	2.6216	2.2586	3.5457		1.3772	2.0051	2.0040	4.1329	4.1316	2.3285	1.0218
N6	2.3909	3.9106	2.6055	3.9607	1.3772		1.0228	1.0226	4.4245	4.4283	2.0798	2.1194
H7	3.0616	4.4932	3.2820	4.5980	2.0051	1.0228		1.6829	4.8857	5.1749	2.7138	2.5109
H8	3.0687	4.5028	3.2891	4.6070	2.0040	1.0226	1.6829		5.1781	4.8999	2.7163	2.5167
H9	3.0366	3.7160	1.9952	1.0186	4.1329	4.4245	4.8857	5.1781		1.6974	2.5211	4.9738
H10	3.0358	3.7147	1.9955	1.0186	4.1316	4.4283	5.1749	4.8999	1.6974		2.5213	4.9760
H11	2.0090	3.5796	1.0300	2.1132	2.3285	2.0798	2.7138	2.7163	2.5211	2.5213		3.3468
H12	2.0214	2.6767	3.1748	4.3721	1.0218	2.1194	2.5109	2.5167	4.9738	4.9760	3.3468

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	121.903	C1	N3	H11	114.669
C1	N5	N6	121.443	C1	N5	H12	115.096
S2	C1	N3	127.119	S2	C1	N5	120.076
N3	C1	N5	112.805	N3	N4	H9	113.011
N3	N4	H10	113.033	N4	N3	H11	123.428
N5	N6	H7	112.489	N5	N6	H8	112.407
N6	N5	H12	123.447	H7	N6	H8	110.726
H9	N4	H10	112.852

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

using model chemistry: SVWN/TZVP

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	0.084
2	S	-0.249
3	N	-0.262
4	N	-0.386
5	N	-0.273
6	N	-0.469
7	H	0.262
8	H	0.262
9	H	0.249
10	H	0.249
11	H	0.264
12	H	0.269

	x	y	z	Total
	5.448	3.559	0.020	6.508
CHELPG
AIM
ESP

	x	y	z
x	12.611	1.125	0.001
y	1.125	11.197	-0.005
z	0.001	-0.005	6.282

<r²>	216.710
(<r²>)^1/2	14.721

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

using model chemistry: SVWN/TZVP

States and conformations

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