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	hartrees
Energy at 0K	-658.734246
Energy at 298.15K	-658.743593
HF Energy	-658.734246
Nuclear repulsion energy	297.375787

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3418	3390	0.68
2	A	3412	3385	5.18
3	A	3409	3382	3.92
4	A	3353	3326	25.16
5	A	3315	3289	8.95
6	A	3297	3270	14.16
7	A	1677	1663	25.31
8	A	1660	1647	13.09
9	A	1505	1493	83.82
10	A	1458	1446	110.56
11	A	1331	1320	52.54
12	A	1310	1300	4.05
13	A	1272	1262	16.44
14	A	1223	1213	53.72
15	A	1129	1120	93.35
16	A	1041	1033	43.44
17	A	899	891	104.43
18	A	863	856	94.81
19	A	748	742	25.37
20	A	621	616	20.64
21	A	613	608	36.56
22	A	589	584	56.06
23	A	524	520	107.84
24	A	456	453	1.84
25	A	323	320	39.02
26	A	266	264	20.82
27	A	226	224	5.62
28	A	169	167	6.57
29	A	121	120	19.93
30	A	84	83	45.22

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	-0.207	-0.002
S2	-1.228	-1.384	0.002
N3	-0.175	1.150	0.000
N4	-1.437	1.768	0.001
N5	1.314	-0.612	-0.009
N6	2.398	0.300	0.004
H7	2.973	0.182	0.845
H8	2.990	0.182	-0.825
H9	-1.554	2.349	0.834
H10	-1.563	2.334	-0.843
H11	0.683	1.711	-0.006
H12	1.464	-1.621	0.003

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.6939	1.3676	2.4367	1.3837	2.4595	3.1240	3.1345	3.1019	3.0950	2.0388	2.0421
S2	1.6939		2.7441	3.1582	2.6564	3.9973	4.5613	4.5746	3.8387	3.8268	3.6366	2.7024
N3	1.3676	2.7441		1.4047	2.3070	2.7091	3.3998	3.4110	2.0089	2.0098	1.0242	3.2200
N4	2.4367	3.1582	1.4047		3.6371	4.1053	4.7613	4.7740	1.0234	1.0235	2.1200	4.4608
N5	1.3837	2.6564	2.3070	3.6371		1.4164	2.0277	2.0262	4.2081	4.2013	2.4069	1.0205
N6	2.4595	3.9973	2.7091	4.1053	1.4164		1.0261	1.0258	4.5281	4.5321	2.2203	2.1362
H7	3.1240	4.5613	3.3998	4.7613	2.0277	1.0261		1.6704	5.0190	5.2968	2.8822	2.4973
H8	3.1345	4.5746	3.4110	4.7740	2.0262	1.0258	1.6704		5.3010	5.0363	2.8863	2.5032
H9	3.1019	3.8387	2.0089	1.0234	4.2081	4.5281	5.0190	5.3010		1.6770	2.4734	5.0565
H10	3.0950	3.8268	2.0098	1.0235	4.2013	4.5321	5.2968	5.0363	1.6770		2.4764	5.0520
H11	2.0388	3.6366	1.0242	2.1200	2.4069	2.2203	2.8822	2.8863	2.4734	2.4764		3.4224
H12	2.0421	2.7024	3.2200	4.4608	1.0205	2.1362	2.4973	2.5032	5.0565	5.0520	3.4224

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	123.021	C1	N3	H11	116.204
C1	N5	N6	122.886	C1	N5	H12	115.470
S2	C1	N3	127.034	S2	C1	N5	118.997
N3	C1	N5	113.969	N3	N4	H9	110.680
N3	N4	H10	110.742	N4	N3	H11	120.773
N5	N6	H7	111.227	N5	N6	H8	111.113
N6	N5	H12	121.621	H7	N6	H8	108.995
H9	N4	H10	110.025

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

using model chemistry: BLYP/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	0.361
2	S	-0.298
3	N	-0.440
4	N	-0.493
5	N	-0.430
6	N	-0.565
7	H	0.306
8	H	0.316
9	H	0.302
10	H	0.302
11	H	0.321
12	H	0.316

	x	y	z	Total
	5.428	3.810	0.126	6.633
CHELPG
AIM
ESP

	x	y	z
x	11.626	1.128	0.018
y	1.128	10.359	-0.038
z	0.018	-0.038	5.128

<r²>	224.065
(<r²>)^1/2	14.969

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

using model chemistry: BLYP/6-31G*

States and conformations

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