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	hartrees
Energy at 0K	-653.211271
Energy at 298.15K	-653.221510
Nuclear repulsion energy	299.712038

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3836	3474	13.27
2	A	3801	3442	70.72
3	A	3759	3405	9.94
4	A	3748	3394	85.22
5	A	3701	3352	6.00
6	A	3650	3306	6.12
7	A	1859	1683	63.37
8	A	1853	1678	17.68
9	A	1698	1537	164.29
10	A	1657	1500	89.62
11	A	1487	1347	125.95
12	A	1407	1274	1.41
13	A	1404	1272	2.97
14	A	1370	1241	138.39
15	A	1236	1119	72.04
16	A	1138	1031	61.44
17	A	959	868	179.45
18	A	879	796	223.74
19	A	794	719	41.75
20	A	727	659	19.85
21	A	687	622	121.14
22	A	663	600	127.06
23	A	523	474	92.41
24	A	483	437	32.36
25	A	408	369	63.90
26	A	304	275	10.26
27	A	260	236	61.67
28	A	252	228	13.38
29	A	218	197	1.96
30	A	168	152	4.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	-0.183	-0.000
S2	-1.334	-1.294	0.000
N3	-0.053	1.142	-0.000
N4	-1.278	1.832	0.000
N5	1.252	-0.694	-0.001
N6	2.388	0.162	0.001
H7	2.930	0.043	0.838
H8	2.933	0.042	-0.835
H9	-1.441	2.333	0.850
H10	-1.442	2.333	-0.849
H11	0.818	1.637	-0.001
H12	1.354	-1.687	-0.001

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.7391	1.3266	2.3882	1.3483	2.4084	3.0517	3.0537	3.0234	3.0238	1.9929	2.0205
S2	1.7391		2.7523	3.1265	2.6543	3.9963	4.5461	4.5482	3.7266	3.7271	3.6354	2.7157
N3	1.3266	2.7523		1.4052	2.2531	2.6307	3.2882	3.2906	2.0164	2.0164	1.0015	3.1598
N4	2.3882	3.1265	1.4052		3.5749	4.0280	4.6483	4.6514	0.9995	0.9995	2.1046	4.3939
N5	1.3483	2.6543	2.2531	3.5749		1.4225	2.0156	2.0156	4.1399	4.1402	2.3706	0.9981
N6	2.4084	3.9963	2.6307	4.0280	1.4225		1.0048	1.0048	4.4827	4.4836	2.1538	2.1188
H7	3.0517	4.5461	3.2882	4.6483	2.0156	1.0048		1.6729	4.9346	5.2158	2.7758	2.4863
H8	3.0537	4.5482	3.2906	4.6514	2.0156	1.0048	1.6729		5.2176	4.9391	2.7775	2.4855
H9	3.0234	3.7266	2.0164	0.9995	4.1399	4.4827	4.9346	5.2176		1.6983	2.5122	4.9692
H10	3.0238	3.7271	2.0164	0.9995	4.1402	4.4836	5.2158	4.9391	1.6983		2.5119	4.9695
H11	1.9929	3.6354	1.0015	2.1046	2.3706	2.1538	2.7758	2.7775	2.5122	2.5119		3.3663
H12	2.0205	2.7157	3.1598	4.3939	0.9981	2.1188	2.4863	2.4855	4.9692	4.9695	3.3663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	121.883	C1	N3	H11	117.068
C1	N5	N6	120.715	C1	N5	H12	118.114
S2	C1	N3	127.214	S2	C1	N5	118.016
N3	C1	N5	114.770	N3	N4	H9	112.878
N3	N4	H10	112.882	N4	N3	H11	121.049
N5	N6	H7	111.106	N5	N6	H8	111.110
N6	N5	H12	121.171	H7	N6	H8	112.703
H9	N4	H10	116.325

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

using model chemistry: HF/3-21G

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	CHELPG	ESP
1	C	0.484	0.152	-0.114
2	S	-0.115	-0.547	-0.476
3	N	-0.718	0.273	0.369
4	N	-0.528	-1.024	-1.032
5	N	-0.682	-0.094	0.045
6	N	-0.578	-0.829	-0.840
7	H	0.341	0.399	0.397
8	H	0.341	0.399	0.396
9	H	0.337	0.439	0.444
10	H	0.337	0.439	0.444
11	H	0.389	0.135	0.129
12	H	0.393	0.258	0.238

	x	y	z	Total
	6.924	4.321	0.003	8.162
CHELPG	7.008	4.394	0.003	8.272
AIM
ESP	7.004	4.386	0.003	8.264

	x	y	z
x	8.746	1.102	-0.001
y	1.102	7.429	0.001
z	-0.001	0.001	3.669

<r²>	221.740
(<r²>)^1/2	14.891

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

using model chemistry: HF/3-21G

States and conformations

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