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	hartrees
Energy at 0K	-658.742329
Energy at 298.15K	-658.752576
Nuclear repulsion energy	301.168136

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3576	3451	32.71
2	A	3564	3439	2.21
3	A	3531	3408	4.02
4	A	3500	3377	46.57
5	A	3473	3352	1.17
6	A	3450	3330	3.11
7	A	1691	1632	59.90
8	A	1674	1615	27.25
9	A	1567	1512	115.76
10	A	1513	1460	154.60
11	A	1383	1335	43.14
12	A	1332	1285	0.90
13	A	1304	1258	0.72
14	A	1290	1245	47.40
15	A	1196	1154	85.47
16	A	1119	1080	46.17
17	A	927	895	119.30
18	A	856	826	128.10
19	A	784	757	10.24
20	A	644	621	3.06
21	A	625	603	44.85
22	A	611	590	4.90
23	A	489	472	49.17
24	A	481	464	0.83
25	A	317	305	64.93
26	A	286	276	9.12
27	A	234	226	6.46
28	A	183	177	30.84
29	A	84	81	29.72

Atom	x (Å)	y (Å)	z (Å)
C1	-0.015	-0.209	-0.001
S2	-1.243	-1.342	0.002
N3	-0.142	1.140	0.001
N4	-1.378	1.761	0.000
N5	1.291	-0.630	-0.008
N6	2.356	0.266	0.003
H7	2.934	0.120	0.834
H8	2.948	0.122	-0.817
H9	-1.463	2.358	0.823
H10	-1.469	2.346	-0.831
H11	0.736	1.660	-0.004
H12	1.416	-1.639	0.003

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.6706	1.3548	2.3959	1.3721	2.4182	3.0825	3.0911	3.0609	3.0550	2.0145	2.0227
S2	1.6706		2.7148	3.1060	2.6320	3.9419	4.5029	4.5143	3.7966	3.7877	3.5955	2.6759
N3	1.3548	2.7148		1.3835	2.2771	2.6461	3.3457	3.3545	1.9765	1.9771	1.0205	3.1853
N4	2.3959	3.1060	1.3835		3.5835	4.0220	4.6882	4.6977	1.0203	1.0204	2.1161	4.4006
N5	1.3721	2.6320	2.2771	3.5835		1.3922	1.9930	1.9916	4.1480	4.1417	2.3567	1.0161
N6	2.4182	3.9419	2.6461	4.0220	1.3922		1.0224	1.0222	4.4308	4.4332	2.1372	2.1240
H7	3.0825	4.5029	3.3457	4.6882	1.9930	1.0224		1.6515	4.9336	5.2070	2.8118	2.4672
H8	3.0911	4.5143	3.3545	4.6977	1.9916	1.0222	1.6515		5.2104	4.9455	2.8143	2.4735
H9	3.0609	3.7966	1.9765	1.0203	4.1480	4.4308	4.9336	5.2104		1.6540	2.4509	4.9938
H10	3.0550	3.7877	1.9771	1.0204	4.1417	4.4332	5.2070	4.9455	1.6540		2.4525	4.9899
H11	2.0145	3.5955	1.0205	2.1161	2.3567	2.1372	2.8118	2.8143	2.4509	2.4525		3.3681
H12	2.0227	2.6759	3.1853	4.4006	1.0161	2.1240	2.4672	2.4735	4.9938	4.9899	3.3681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	122.074	C1	N3	H11	115.292
C1	N5	N6	122.038	C1	N5	H12	114.953
S2	C1	N3	127.307	S2	C1	N5	119.449
N3	C1	N5	113.244	N3	N4	H9	109.698
N3	N4	H10	109.742	N4	N3	H11	122.632
N5	N6	H7	110.316	N5	N6	H8	110.209
N6	N5	H12	122.990	H7	N6	H8	107.747
H9	N4	H10	108.293

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

using model chemistry: B3PW91/cc-pVDZ

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	0.197
2	S	-0.342
3	N	-0.182
4	N	-0.060
5	N	-0.169
6	N	-0.116
7	H	0.122
8	H	0.122
9	H	0.110
10	H	0.110
11	H	0.100
12	H	0.110

	x	y	z	Total
	5.628	3.837	0.009	6.812
CHELPG
AIM
ESP

<r²>	219.421
(<r²>)^1/2	14.813

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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