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	hartrees
Energy at 0K	-658.870863
Energy at 298.15K	-658.881263
Nuclear repulsion energy	302.484940

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3641	3475	29.63
2	A	3636	3470	1.25
3	A	3600	3436	2.40
4	A	3557	3395	44.58
5	A	3543	3382	1.58
6	A	3520	3359	3.38
7	A	1761	1681	57.99
8	A	1750	1670	32.20
9	A	1603	1530	114.40
10	A	1551	1480	149.88
11	A	1409	1345	64.18
12	A	1362	1299	0.45
13	A	1339	1278	0.45
14	A	1318	1258	83.10
15	A	1221	1165	109.30
16	A	1133	1081	57.64
17	A	946	902	148.87
18	A	850	811	175.51
19	A	790	754	11.03
20	A	670	640	48.19
21	A	649	619	16.58
22	A	616	588	6.97
23	A	504	481	61.64
24	A	486	464	1.02
25	A	328	313	86.80
26	A	293	280	7.53
27	A	241	230	7.11
28	A	190	181	46.31
29	A	122	117	22.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.015	-0.210	-0.001
S2	-1.247	-1.329	0.002
N3	-0.133	1.133	0.001
N4	-1.361	1.761	-0.000
N5	1.283	-0.636	-0.009
N6	2.349	0.255	0.004
H7	2.913	0.127	0.835
H8	2.929	0.129	-0.816
H9	-1.464	2.336	0.824
H10	-1.470	2.321	-0.834
H11	0.736	1.653	-0.004
H12	1.421	-1.634	0.003

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.6641	1.3486	2.3869	1.3661	2.4088	3.0629	3.0728	3.0437	3.0361	2.0090	2.0214
S2	1.6641		2.7023	3.0917	2.6235	3.9291	4.4850	4.4978	3.7618	3.7506	3.5810	2.6848
N3	1.3486	2.7023		1.3793	2.2660	2.6320	3.3134	3.3239	1.9737	1.9742	1.0123	3.1731
N4	2.3869	3.0917	1.3793		3.5688	4.0034	4.6504	4.6614	1.0101	1.0102	2.0995	4.3886
N5	1.3661	2.6235	2.2660	3.5688		1.3890	1.9872	1.9858	4.1319	4.1237	2.3537	1.0074
N6	2.4088	3.9291	2.6320	4.0034	1.3890		1.0124	1.0122	4.4201	4.4219	2.1344	2.1048
H7	3.0629	4.4850	3.3134	4.6504	1.9872	1.0124		1.6512	4.9020	5.1773	2.7873	2.4537
H8	3.0728	4.4978	3.3239	4.6614	1.9858	1.0122	1.6512		5.1822	4.9149	2.7914	2.4602
H9	3.0437	3.7618	1.9737	1.0101	4.1319	4.4201	4.9020	5.1822		1.6579	2.4476	4.9751
H10	3.0361	3.7506	1.9742	1.0102	4.1237	4.4219	5.1773	4.9149	1.6579		2.4499	4.9695
H11	2.0090	3.5810	1.0123	2.0995	2.3537	2.1344	2.7873	2.7914	2.4476	2.4499		3.3576
H12	2.0214	2.6848	3.1731	4.3886	1.0074	2.1048	2.4537	2.4602	4.9751	4.9695	3.3576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	122.084	C1	N3	H11	115.899
C1	N5	N6	121.928	C1	N5	H12	115.972
S2	C1	N3	127.211	S2	C1	N5	119.619
N3	C1	N5	113.170	N3	N4	H9	110.426
N3	N4	H10	110.468	N4	N3	H11	122.015
N5	N6	H7	110.710	N5	N6	H8	110.603
N6	N5	H12	122.077	H7	N6	H8	109.283
H9	N4	H10	110.293

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

using model chemistry: mPW1PW91/6-311G*

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	0.376
2	S	-0.265
3	N	-0.514
4	N	-0.603
5	N	-0.487
6	N	-0.676
7	H	0.360
8	H	0.361
9	H	0.349
10	H	0.349
11	H	0.365
12	H	0.385

	x	y	z	Total
	5.930	3.949	0.010	7.125
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	218.259
(<r²>)^1/2	14.774

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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