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	hartrees
Energy at 0K	-658.858669
Energy at 298.15K	-658.868876
Nuclear repulsion energy	300.333660

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3598	3457	31.02
2	A	3583	3443	0.94
3	A	3552	3412	1.83
4	A	3522	3384	41.97
5	A	3487	3350	1.83
6	A	3465	3329	3.61
7	A	1706	1639	47.16
8	A	1693	1627	22.87
9	A	1564	1503	117.83
10	A	1515	1455	144.70
11	A	1381	1327	62.76
12	A	1327	1275	0.71
13	A	1301	1250	0.50
14	A	1283	1233	75.99
15	A	1186	1139	92.97
16	A	1098	1055	50.47
17	A	918	882	129.04
18	A	830	797	140.73
19	A	774	744	15.44
20	A	645	620	13.22
21	A	621	597	48.29
22	A	602	579	6.19
23	A	481	463	59.18
24	A	477	458	1.49
25	A	316	304	76.11
26	A	288	277	8.82
27	A	237	228	7.32
28	A	176	169	41.61
29	A	99	95	27.07

Atom	x (Å)	y (Å)	z (Å)
C1	-0.016	-0.210	-0.002
S2	-1.246	-1.346	0.002
N3	-0.140	1.140	0.000
N4	-1.383	1.770	0.000
N5	1.292	-0.633	-0.011
N6	2.368	0.267	0.005
H7	2.934	0.128	0.840
H8	2.954	0.129	-0.816
H9	-1.476	2.353	0.827
H10	-1.482	2.343	-0.833
H11	0.728	1.668	-0.005
H12	1.427	-1.636	0.003

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.6744	1.3564	2.4064	1.3743	2.4313	3.0859	3.0978	3.0643	3.0590	2.0199	2.0284
S2	1.6744		2.7212	3.1189	2.6360	3.9579	4.5106	4.5260	3.7970	3.7894	3.6027	2.6888
N3	1.3564	2.7212		1.3931	2.2797	2.6560	3.3435	3.3561	1.9842	1.9848	1.0161	3.1883
N4	2.4064	3.1189	1.3931		3.5959	4.0408	4.6940	4.7083	1.0159	1.0160	2.1139	4.4155
N5	1.3743	2.6360	2.2797	3.5959		1.4036	1.9998	1.9980	4.1568	4.1505	2.3688	1.0118
N6	2.4313	3.9579	2.6560	4.0408	1.4036		1.0180	1.0178	4.4497	4.4532	2.1562	2.1233
H7	3.0859	4.5106	3.3435	4.6940	1.9998	1.0180		1.6556	4.9388	5.2152	2.8190	2.4662
H8	3.0978	4.5260	3.3561	4.7083	1.9980	1.0178	1.6556		5.2217	4.9576	2.8244	2.4734
H9	3.0643	3.7970	1.9842	1.0159	4.1568	4.4497	4.9388	5.2217		1.6599	2.4535	5.0017
H10	3.0590	3.7894	1.9848	1.0160	4.1505	4.4532	5.2152	4.9576	1.6599		2.4548	4.9992
H11	2.0199	3.6027	1.0161	2.1139	2.3688	2.1562	2.8190	2.8244	2.4535	2.4548		3.3766
H12	2.0284	2.6888	3.1883	4.4155	1.0118	2.1233	2.4662	2.4734	5.0017	4.9992	3.3766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	122.130	C1	N3	H11	115.982
C1	N5	N6	122.139	C1	N5	H12	115.604
S2	C1	N3	127.445	S2	C1	N5	119.360
N3	C1	N5	113.195	N3	N4	H9	109.923
N3	N4	H10	109.966	N4	N3	H11	121.887
N5	N6	H7	110.331	N5	N6	H8	110.197
N6	N5	H12	122.225	H7	N6	H8	108.833
H9	N4	H10	109.554

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

using model chemistry: B3LYP/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	0.407
2	S	-0.318
3	N	-0.423
4	N	-0.408
5	N	-0.410
6	N	-0.472
7	H	0.274
8	H	0.274
9	H	0.262
10	H	0.262
11	H	0.275
12	H	0.278

	x	y	z	Total
	5.800	3.939	0.020	7.011
CHELPG
AIM
ESP

	x	y	z
x	10.968	1.122	-0.001
y	1.122	9.753	-0.002
z	-0.001	-0.002	4.994

<r²>	220.835
(<r²>)^1/2	14.861

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

using model chemistry: B3LYP/6-31G**

States and conformations

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