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	hartrees
Energy at 0K	-658.827652
Energy at 298.15K	-658.837952
Nuclear repulsion energy	301.858088

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3604	3454	35.93
2	A	3593	3443	2.80
3	A	3560	3412	4.67
4	A	3530	3383	49.62
5	A	3501	3355	0.90
6	A	3478	3333	2.65
7	A	1702	1631	67.87
8	A	1684	1614	29.75
9	A	1583	1517	116.31
10	A	1528	1465	159.47
11	A	1396	1338	44.00
12	A	1340	1284	0.93
13	A	1313	1258	0.98
14	A	1304	1249	47.98
15	A	1209	1158	85.74
16	A	1134	1087	46.57
17	A	936	897	122.27
18	A	862	826	132.66
19	A	791	758	10.13
20	A	651	624	4.03
21	A	631	604	44.77
22	A	616	591	4.80
23	A	496	475	50.76
24	A	485	465	0.89
25	A	320	306	65.13
26	A	288	276	9.25
27	A	237	227	6.32
28	A	185	178	30.37
29	A	89	85	29.91

Atom	x (Å)	y (Å)	z (Å)
C1	-0.014	-0.209	-0.002
S2	-1.243	-1.337	0.002
N3	-0.139	1.137	0.000
N4	-1.372	1.757	0.000
N5	1.288	-0.631	-0.010
N6	2.350	0.263	0.004
H7	2.923	0.120	0.836
H8	2.944	0.120	-0.813
H9	-1.459	2.351	0.823
H10	-1.466	2.340	-0.829
H11	0.737	1.657	-0.005
H12	1.412	-1.637	0.003

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.6679	1.3518	2.3894	1.3688	2.4109	3.0726	3.0845	3.0532	3.0476	2.0110	2.0188
S2	1.6679		2.7089	3.0965	2.6273	3.9330	4.4917	4.5068	3.7845	3.7763	3.5888	2.6721
N3	1.3518	2.7089		1.3801	2.2722	2.6384	3.3338	3.3469	1.9728	1.9734	1.0184	3.1789
N4	2.3894	3.0965	1.3801		3.5748	4.0111	4.6726	4.6874	1.0183	1.0184	2.1114	4.3905
N5	1.3688	2.6273	2.2722	3.5748		1.3884	1.9889	1.9872	4.1391	4.1327	2.3531	1.0142
N6	2.4109	3.9330	2.6384	4.0111	1.3884		1.0205	1.0202	4.4204	4.4237	2.1321	2.1191
H7	3.0726	4.4917	3.3338	4.6726	1.9889	1.0205		1.6493	4.9178	5.1930	2.8022	2.4629
H8	3.0845	4.5068	3.3469	4.6874	1.9872	1.0202	1.6493		5.1999	4.9369	2.8082	2.4693
H9	3.0532	3.7845	1.9728	1.0183	4.1391	4.4204	4.9178	5.1999		1.6521	2.4472	4.9825
H10	3.0476	3.7763	1.9734	1.0184	4.1327	4.4237	5.1930	4.9369	1.6521		2.4486	4.9795
H11	2.0110	3.5888	1.0184	2.1114	2.3531	2.1321	2.8022	2.8082	2.4472	2.4486		3.3627
H12	2.0188	2.6721	3.1789	4.3905	1.0142	2.1191	2.4629	2.4693	4.9825	4.9795	3.3627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	121.997	C1	N3	H11	115.363
C1	N5	N6	121.952	C1	N5	H12	115.004
S2	C1	N3	127.243	S2	C1	N5	119.487
N3	C1	N5	113.270	N3	N4	H9	109.761
N3	N4	H10	109.807	N4	N3	H11	122.639
N5	N6	H7	110.374	N5	N6	H8	110.253
N6	N5	H12	123.015	H7	N6	H8	107.848
H9	N4	H10	108.424

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

using model chemistry: mPW1PW91/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	0.208
2	S	-0.343
3	N	-0.190
4	N	-0.056
5	N	-0.176
6	N	-0.112
7	H	0.121
8	H	0.121
9	H	0.109
10	H	0.109
11	H	0.100
12	H	0.110

	x	y	z	Total
	5.650	3.840	0.017	6.831
CHELPG
AIM
ESP

<r²>	218.501
(<r²>)^1/2	14.782

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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