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	hartrees
Energy at 0K	-658.813031
Energy at 298.15K
HF Energy	-658.813031
Nuclear repulsion energy	299.907789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3519	3469	24.62
2	A	3510	3459	1.48
3	A	3478	3428	1.96
4	A	3448	3398	35.48
5	A	3416	3367	2.37
6	A	3394	3345	5.86
7	A	1676	1652	41.91
8	A	1658	1634	22.98
9	A	1521	1499	81.67
10	A	1466	1445	105.98
11	A	1340	1321	70.23
12	A	1306	1287	0.25
13	A	1271	1252	0.75
14	A	1237	1219	71.34
15	A	1150	1133	104.63
16	A	1047	1032	61.67
17	A	867	854	116.41
18	A	801	789	131.78
19	A	751	740	12.34
20	A	614	605	0.09
21	A	603	595	51.30
22	A	589	581	9.68
23	A	465	458	1.09
24	A	456	450	36.61
25	A	298	294	60.76
26	A	281	277	10.61
27	A	235	231	6.92
28	A	168	165	36.00
29	A	80	79	25.85
30	A	110i	109i	17.40

Atom	x (Å)	y (Å)	z (Å)
C1	-0.014	-0.211	-0.006
S2	-1.243	-1.349	0.005
N3	-0.146	1.143	-0.003
N4	-1.396	1.761	0.002
N5	1.298	-0.629	-0.023
N6	2.375	0.276	0.011
H7	2.926	0.140	0.856
H8	2.971	0.142	-0.803
H9	-1.493	2.341	0.831
H10	-1.506	2.328	-0.835
H11	0.716	1.682	-0.011
H12	1.438	-1.632	0.008

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.6743	1.3601	2.4082	1.3775	2.4385	3.0843	3.1101	3.0657	3.0596	2.0289	2.0319
S2	1.6743		2.7219	3.1136	2.6407	3.9657	4.5078	4.5420	3.7891	3.7806	3.6085	2.6956
N3	1.3601	2.7219		1.3947	2.2862	2.6663	3.3443	3.3704	1.9862	1.9868	1.0169	3.1951
N4	2.4082	3.1136	1.3947		3.6021	4.0535	4.6951	4.7269	1.0164	1.0165	2.1135	4.4212
N5	1.3775	2.6407	2.2862	3.6021		1.4073	2.0042	2.0006	4.1645	4.1557	2.3838	1.0128
N6	2.4385	3.9657	2.6663	4.0535	1.4073		1.0184	1.0178	4.4611	4.4714	2.1754	2.1255
H7	3.0843	4.5078	3.3443	4.6951	2.0042	1.0184		1.6604	4.9374	5.2247	2.8316	2.4645
H8	3.1101	4.5420	3.3704	4.7269	2.0006	1.0178	1.6604		5.2379	4.9827	2.8437	2.4811
H9	3.0657	3.7891	1.9862	1.0164	4.1645	4.4611	4.9374	5.2379		1.6658	2.4540	5.0052
H10	3.0596	3.7806	1.9868	1.0165	4.1557	4.4714	5.2247	4.9827	1.6658		2.4563	5.0062
H11	2.0289	3.6085	1.0169	2.1135	2.3838	2.1754	2.8316	2.8437	2.4540	2.4563		3.3920
H12	2.0319	2.6956	3.1951	4.4212	1.0128	2.1255	2.4645	2.4811	5.0052	5.0062	3.3920

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	121.890	C1	N3	H11	116.469
C1	N5	N6	122.237	C1	N5	H12	115.592
S2	C1	N3	127.234	S2	C1	N5	119.511
N3	C1	N5	113.255	N3	N4	H9	109.934
N3	N4	H10	109.983	N4	N3	H11	121.639
N5	N6	H7	110.397	N5	N6	H8	110.130
N6	N5	H12	122.017	H7	N6	H8	109.257
H9	N4	H10	110.054

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

using model chemistry: B97D3/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	0.058
2	S	-0.300
3	N	-0.189
4	N	-0.325
5	N	-0.206
6	N	-0.403
7	H	0.227
8	H	0.229
9	H	0.216
10	H	0.217
11	H	0.238
12	H	0.238

	x	y	z	Total
	5.380	3.726	0.057	6.545
CHELPG
AIM
ESP

	x	y	z
x	12.553	1.209	0.002
y	1.209	11.260	-0.014
z	0.002	-0.014	6.255

<r²>	221.836
(<r²>)^1/2	14.894

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

using model chemistry: B97D3/TZVP

States and conformations

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