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	hartrees
Energy at 0K	-658.501474
Energy at 298.15K	-658.510815
Nuclear repulsion energy	300.049659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3477	3453	2.22
2	A	3464	3440	18.87
3	A	3457	3433	4.73
4	A	3402	3379	36.49
5	A	3388	3365	2.02
6	A	3362	3339	4.93
7	A	1646	1635	41.96
8	A	1627	1616	19.26
9	A	1493	1483	75.62
10	A	1444	1434	132.04
11	A	1323	1314	39.69
12	A	1291	1282	1.25
13	A	1259	1250	16.56
14	A	1232	1224	37.22
15	A	1143	1135	85.54
16	A	1051	1044	40.79
17	A	877	871	107.32
18	A	816	810	113.57
19	A	756	751	9.97
20	A	620	616	3.19
21	A	605	601	33.20
22	A	593	589	23.36
23	A	514	510	81.83
24	A	462	459	1.53
25	A	316	314	38.89
26	A	264	263	14.62
27	A	223	221	6.37
28	A	168	167	13.66
29	A	116	115	7.44
30	A	71	71	33.51

Atom	x (Å)	y (Å)	z (Å)
C1	-0.015	-0.212	-0.027
S2	-1.231	-1.354	0.029
N3	-0.151	1.140	-0.002
N4	-1.402	1.757	0.008
N5	1.301	-0.625	-0.141
N6	2.361	0.287	0.061
H7	2.800	0.140	0.974
H8	3.067	0.144	-0.663
H9	-1.447	2.420	0.782
H10	-1.550	2.259	-0.869
H11	0.717	1.675	-0.064
H12	1.426	-1.618	0.049

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.6687	1.3584	2.4084	1.3840	2.4297	3.0083	3.1671	3.1037	3.0287	2.0247	2.0148
S2	1.6687		2.7174	3.1156	2.6397	3.9488	4.4007	4.6034	3.8544	3.7370	3.6026	2.6692
N3	1.3584	2.7174		1.3953	2.2891	2.6536	3.2646	3.4325	1.9837	1.9915	1.0221	3.1769
N4	2.4084	3.1156	1.3953		3.6056	4.0406	4.6048	4.7981	1.0204	1.0218	2.1222	4.4032
N5	1.3840	2.6397	2.2891	3.6056		1.4127	2.0185	1.9959	4.2043	4.1206	2.3743	1.0189
N6	2.4297	3.9488	2.6536	4.0406	1.4127		1.0243	1.0209	4.4247	4.4785	2.1555	2.1224
H7	3.0083	4.4007	3.2646	4.6048	2.0185	1.0243		1.6595	4.8244	5.1785	2.7881	2.4157
H8	3.1671	4.6034	3.4325	4.7981	1.9959	1.0209	1.6595		5.2581	5.0829	2.8676	2.5114
H9	3.1037	3.8544	1.9837	1.0204	4.2043	4.4247	4.8244	5.2581		1.6625	2.4408	5.0100
H10	3.0287	3.7370	1.9915	1.0218	4.1206	4.4785	5.1785	5.0829	1.6625		2.4764	4.9734
H11	2.0247	3.6026	1.0221	2.1222	2.3743	2.1555	2.7881	2.8676	2.4408	2.4764		3.3707
H12	2.0148	2.6692	3.1769	4.4032	1.0189	2.1224	2.4157	2.5114	5.0100	4.9734	3.3707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	121.993	C1	N3	H11	115.819
C1	N5	N6	120.629	C1	N5	H12	113.087
S2	C1	N3	127.411	S2	C1	N5	119.410
N3	C1	N5	113.165	N3	N4	H9	109.428
N3	N4	H10	110.001	N4	N3	H11	122.019
N5	N6	H7	110.834	N5	N6	H8	109.136
N6	N5	H12	120.720	H7	N6	H8	108.469
H9	N4	H10	108.993

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

using model chemistry: PBEPBE/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	0.157
2	S	-0.374
3	N	-0.087
4	N	-0.198
5	N	-0.103
6	N	-0.265
7	H	0.154
8	H	0.162
9	H	0.145
10	H	0.146
11	H	0.126
12	H	0.138

	x	y	z	Total
	5.092	3.774	0.228	6.342
CHELPG
AIM
ESP

	x	y	z
x	12.839	0.967	0.026
y	0.967	11.704	-0.082
z	0.026	-0.082	6.362

<r²>	221.191
(<r²>)^1/2	14.872

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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