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	hartrees
Energy at 0K	-658.889091
Energy at 298.15K
HF Energy	-658.889091
Nuclear repulsion energy	302.262411

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3640	3482	9.39
2	A	3639	3481	43.50
3	A	3610	3453	10.14
4	A	3593	3437	62.76
5	A	3545	3391	0.13
6	A	3525	3372	0.64
7	A	1703	1629	68.99
8	A	1690	1617	33.89
9	A	1587	1518	88.00
10	A	1529	1463	140.30
11	A	1404	1343	72.87
12	A	1330	1272	0.73
13	A	1310	1253	1.85
14	A	1302	1246	89.20
15	A	1207	1155	118.57
16	A	1120	1071	60.89
17	A	910	871	125.10
18	A	813	778	161.93
19	A	778	744	8.36
20	A	658	629	1.22
21	A	620	593	51.01
22	A	606	579	5.55
23	A	495	473	45.00
24	A	483	462	0.94
25	A	299	286	50.00
26	A	293	281	10.80
27	A	246	235	5.90
28	A	152	146	16.80
29	A	96	92	31.62
30	A	65i	62i	12.24

Atom	x (Å)	y (Å)	z (Å)
C1	-0.002	-0.204	-0.002
S2	-1.217	-1.350	0.002
N3	-0.161	1.131	0.000
N4	-1.412	1.731	0.001
N5	1.295	-0.609	-0.009
N6	2.362	0.291	0.004
H7	2.922	0.176	0.837
H8	2.941	0.176	-0.817
H9	-1.539	2.297	0.827
H10	-1.549	2.281	-0.834
H11	0.679	1.690	-0.006
H12	1.446	-1.603	0.003

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.6704	1.3442	2.3937	1.3596	2.4152	3.0666	3.0774	3.0497	3.0429	2.0125	2.0143
S2	1.6704		2.6970	3.0876	2.6197	3.9371	4.4906	4.5044	3.7527	3.7414	3.5831	2.6753
N3	1.3442	2.6970		1.3876	2.2689	2.6584	3.3342	3.3459	1.9859	1.9865	1.0086	3.1715
N4	2.3937	3.0876	1.3876		3.5784	4.0388	4.6799	4.6934	1.0094	1.0095	2.0913	4.3916
N5	1.3596	2.6197	2.2689	3.5784		1.3952	1.9952	1.9941	4.1446	4.1381	2.3800	1.0057
N6	2.4152	3.9371	2.6584	4.0388	1.3952		1.0111	1.0110	4.4630	4.4671	2.1880	2.1038
H7	3.0666	4.4906	3.3342	4.6799	1.9952	1.0111		1.6544	4.9400	5.2169	2.8343	2.4584
H8	3.0774	4.5044	3.3459	4.6934	1.9941	1.0110	1.6544		5.2219	4.9582	2.8392	2.4645
H9	3.0497	3.7527	1.9859	1.0094	4.1446	4.4630	4.9400	5.2219		1.6618	2.4464	4.9801
H10	3.0429	3.7414	1.9865	1.0095	4.1381	4.4671	5.2169	4.9582	1.6618		2.4495	4.9760
H11	2.0125	3.5831	1.0086	2.0913	2.3800	2.1880	2.8343	2.8392	2.4464	2.4495		3.3813
H12	2.0143	2.6753	3.1715	4.3916	1.0057	2.1038	2.4584	2.4645	4.9801	4.9760	3.3813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	122.378	C1	N3	H11	116.880
C1	N5	N6	122.485	C1	N5	H12	115.960
S2	C1	N3	126.589	S2	C1	N5	119.311
N3	C1	N5	114.100	N3	N4	H9	110.904
N3	N4	H10	110.952	N4	N3	H11	120.740
N5	N6	H7	111.015	N5	N6	H8	110.932
N6	N5	H12	121.532	H7	N6	H8	109.804
H9	N4	H10	110.801

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	0.116
2	S	-0.348
3	N	0.384
4	N	-0.525
5	N	0.217
6	N	-0.243
7	H	0.079
8	H	0.078
9	H	0.095
10	H	0.096
11	H	0.089
12	H	-0.038

	x	y	z	Total
	5.418	3.964	0.014	6.713
CHELPG
AIM
ESP

	x	y	z
x	13.218	0.765	-0.002
y	0.765	12.556	-0.003
z	-0.002	-0.003	8.060

<r²>	219.076
(<r²>)^1/2	14.801

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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