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	hartrees
Energy at 0K	-651.008411
Energy at 298.15K	-651.018071
Nuclear repulsion energy	298.864743

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3675	3245	3.61
2	A	3606	3184	0.12
3	A	3535	3122	13.80
4	A	3505	3095	109.75
5	A	3481	3074	2.11
6	A	3154	2785	108.14
7	A	1814	1602	2.04
8	A	1810	1599	8.07
9	A	1590	1404	70.52
10	A	1523	1345	39.94
11	A	1441	1272	190.87
12	A	1435	1267	38.37
13	A	1360	1201	73.43
14	A	1344	1186	19.15
15	A	1308	1155	16.36
16	A	1157	1022	7.41
17	A	1083	956	59.07
18	A	1030	910	43.48
19	A	942	832	177.72
20	A	783	691	75.03
21	A	693	612	47.51
22	A	591	522	5.61
23	A	545	482	124.47
24	A	430	379	9.09
25	A	404	357	38.41
26	A	294	260	13.99
27	A	281	248	14.04
28	A	240	212	14.50
29	A	175	154	13.80
30	A	141	125	15.89

Atom	x (Å)	y (Å)	z (Å)
C1	-0.013	-0.255	-0.147
S2	-1.353	-1.157	0.062
N3	-0.024	1.154	-0.327
N4	-1.237	1.792	0.259
N5	1.352	-0.751	-0.282
N6	2.338	0.247	0.234
H7	2.750	-0.172	1.120
H8	3.142	0.187	-0.456
H9	-1.690	2.223	-0.607
H10	-1.822	0.877	0.370
H11	0.897	1.519	0.061
H12	1.437	-1.681	0.212

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.6290	1.4201	2.4191	1.4588	2.4340	3.0402	3.2004	3.0276	2.1956	2.0041	2.0655
S2	1.6290		2.6943	2.9580	2.7568	3.9527	4.3494	4.7197	3.4629	2.1102	3.4960	2.8422
N3	1.4201	2.6943		1.4907	2.3505	2.5917	3.3978	3.3129	1.9997	1.9484	1.0637	3.2349
N4	2.4191	2.9580	1.4907		3.6693	3.8946	4.5267	4.7185	1.0687	1.0917	2.1601	4.3837
N5	1.4588	2.7568	2.3505	3.6693		1.4952	2.0625	2.0280	4.2673	3.6264	2.3407	1.0568
N6	2.4340	3.9527	2.5917	3.8946	1.4952		1.0628	1.0613	4.5652	4.2096	1.9301	2.1291
H7	3.0402	4.3494	3.3978	4.5267	2.0625	1.0628		1.6632	5.3323	4.7497	2.7229	2.1969
H8	3.2004	4.7197	3.3129	4.7185	2.0280	1.0613	1.6632		5.2462	5.0793	2.6616	2.6159
H9	3.0276	3.4629	1.9997	1.0687	4.2673	4.5652	5.3323	5.2462		1.6693	2.7632	5.0693
H10	2.1956	2.1102	1.9484	1.0917	3.6264	4.2096	4.7497	5.0793	1.6693		2.8104	4.1460
H11	2.0041	3.4960	1.0637	2.1601	2.3407	1.9301	2.7229	2.6616	2.7632	2.8104		3.2493
H12	2.0655	2.8422	3.2349	4.3837	1.0568	2.1291	2.1969	2.6159	5.0693	4.1460	3.2493

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	112.395	C1	N3	H11	106.700
C1	N5	N6	110.965	C1	N5	H12	109.344
S2	C1	N3	124.021	S2	C1	N5	126.367
N3	C1	N5	109.458	N3	N4	H9	101.486
N3	N4	H10	96.741	N4	N3	H11	114.446
N5	N6	H7	106.241	N5	N6	H8	103.683
N6	N5	H12	111.936	H7	N6	H8	103.076
H9	N4	H10	101.184

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

using model chemistry: B1B95/STO-3G

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	0.018
2	S	-0.032
3	N	-0.247
4	N	-0.296
5	N	-0.238
6	N	-0.303
7	H	0.175
8	H	0.188
9	H	0.160
10	H	0.158
11	H	0.227
12	H	0.190

	x	y	z	Total
	3.271	-1.092	0.587	3.498
CHELPG
AIM
ESP

	x	y	z
x	7.590	0.560	-0.050
y	0.560	5.781	-0.596
z	-0.050	-0.596	2.137

<r²>	213.940
(<r²>)^1/2	14.627

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

using model chemistry: B1B95/STO-3G

States and conformations

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