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	hartrees
Energy at 0K	-658.407431
Energy at 298.15K	-658.417062
HF Energy	-658.109274
Nuclear repulsion energy	300.742716

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3601	3418	1.48
2	A	3585	3403	8.06
3	A	3582	3400	22.77
4	A	3545	3365	58.55
5	A	3500	3323	1.22
6	A	3477	3300	3.06
7	A	1745	1656	44.64
8	A	1730	1642	22.17
9	A	1590	1509	105.39
10	A	1540	1462	143.26
11	A	1403	1332	61.64
12	A	1357	1288	1.55
13	A	1332	1264	24.39
14	A	1301	1235	76.62
15	A	1202	1141	93.81
16	A	1111	1054	37.39
17	A	975	925	145.53
18	A	901	855	142.85
19	A	788	748	16.33
20	A	650	617	18.22
21	A	632	600	20.20
22	A	619	588	63.91
23	A	554	526	125.54
24	A	480	455	2.81
25	A	340	323	49.60
26	A	281	266	21.21
27	A	240	228	5.97
28	A	180	171	22.52
29	A	140	133	23.07
30	A	89	84	34.38

Atom	x (Å)	y (Å)	z (Å)
C1	-0.017	-0.213	-0.036
S2	-1.239	-1.343	0.036
N3	-0.137	1.136	-0.013
N4	-1.383	1.764	0.012
N5	1.296	-0.633	-0.170
N6	2.350	0.274	0.080
H7	2.753	0.108	1.001
H8	3.073	0.128	-0.619
H9	-1.412	2.413	0.792
H10	-1.520	2.279	-0.854
H11	0.728	1.665	-0.082
H12	1.423	-1.614	0.049

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.6669	1.3539	2.4033	1.3848	2.4188	2.9751	3.1624	3.0864	3.0228	2.0199	2.0109
S2	1.6669		2.7137	3.1108	2.6413	3.9370	4.3566	4.6032	3.8354	3.7405	3.5959	2.6758
N3	1.3539	2.7137		1.3956	2.2814	2.6333	3.2303	3.4182	1.9761	1.9821	1.0157	3.1620
N4	2.4033	3.1108	1.3956		3.5990	4.0196	4.5636	4.7880	1.0154	1.0164	2.1148	4.3914
N5	1.3848	2.6413	2.2814	3.5990		1.4122	2.0109	1.9842	4.1873	4.1081	2.3680	1.0138
N6	2.4188	3.9370	2.6333	4.0196	1.4122		1.0194	1.0159	4.3856	4.4575	2.1427	2.1038
H7	2.9751	4.3566	3.2303	4.5636	2.0109	1.0194		1.6515	4.7648	5.1396	2.7745	2.3757
H8	3.1624	4.6032	3.4182	4.7880	1.9842	1.0159	1.6515		5.2272	5.0771	2.8545	2.4912
H9	3.0864	3.8354	1.9761	1.0154	4.1873	4.3856	4.7648	5.2272		1.6553	2.4295	4.9804
H10	3.0228	3.7405	1.9821	1.0164	4.1081	4.4575	5.1396	5.0771	1.6553		2.4550	4.9632
H11	2.0199	3.5959	1.0157	2.1148	2.3680	2.1427	2.7745	2.8545	2.4295	2.4550		3.3542
H12	2.0109	2.6758	3.1620	4.3914	1.0138	2.1038	2.3757	2.4912	4.9804	4.9632	3.3542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	121.859	C1	N3	H11	116.221
C1	N5	N6	119.710	C1	N5	H12	113.019
S2	C1	N3	127.572	S2	C1	N5	119.594
N3	C1	N5	112.812	N3	N4	H9	109.069
N3	N4	H10	109.519	N4	N3	H11	121.776
N5	N6	H7	110.538	N5	N6	H8	108.498
N6	N5	H12	119.351	H7	N6	H8	108.472
H9	N4	H10	109.108

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

using model chemistry: B2PLYP/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	0.432
2	S	-0.313
3	N	-0.543
4	N	-0.547
5	N	-0.518
6	N	-0.631
7	H	0.342
8	H	0.352
9	H	0.336
10	H	0.337
11	H	0.383
12	H	0.369

	x	y	z
x	10.703	1.216	-0.057
y	1.216	9.724	-0.054
z	-0.057	-0.054	4.935

<r²>	219.767
(<r²>)^1/2	14.825

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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