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	hartrees
Energy at 0K	-658.750928
Energy at 298.15K	-658.760792
Nuclear repulsion energy	298.819871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3639	3501	5.46
2	A	3605	3468	69.36
3	A	3592	3456	28.02
4	A	3570	3434	1.59
5	A	3517	3383	0.44
6	A	3466	3335	1.26
7	A	1754	1687	31.85
8	A	1727	1662	25.94
9	A	1555	1496	170.13
10	A	1542	1484	113.48
11	A	1397	1344	54.96
12	A	1352	1301	1.49
13	A	1288	1239	144.32
14	A	1284	1235	0.01
15	A	1222	1175	19.75
16	A	1107	1065	38.03
17	A	896	862	143.43
18	A	769	740	141.58
19	A	758	729	172.07
20	A	673	648	142.90
21	A	637	613	40.32
22	A	626	602	110.68
23	A	598	575	58.84
24	A	469	452	0.07
25	A	375	360	44.24
26	A	277	267	11.49
27	A	233	224	7.25
28	A	216	208	23.13
29	A	184	177	19.08
30	A	146	140	5.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.029	-0.184	-0.000
S2	-1.323	-1.267	0.000
N3	-0.075	1.165	-0.001
N4	-1.293	1.866	0.000
N5	1.310	-0.676	-0.000
N6	2.420	0.181	0.000
H7	2.966	0.156	0.854
H8	2.966	0.157	-0.853
H9	-1.833	1.643	0.835
H10	-1.834	1.644	-0.834
H11	0.775	1.714	-0.000
H12	1.411	-1.682	-0.000

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.7321	1.3528	2.4396	1.3720	2.4185	3.0771	3.0770	2.7397	2.7405	2.0393	2.0382
S2	1.7321		2.7332	3.1331	2.6984	4.0129	4.5984	4.5987	3.0705	3.0713	3.6451	2.7650
N3	1.3528	2.7332		1.4059	2.3031	2.6819	3.3153	3.3147	2.0050	2.0050	1.0119	3.2114
N4	2.4396	3.1331	1.4059		3.6382	4.0779	4.6679	4.6678	1.0186	1.0186	2.0739	4.4614
N5	1.3720	2.6984	2.3031	3.6382		1.4018	2.0403	2.0403	3.9945	3.9955	2.4487	1.0118
N6	2.4185	4.0129	2.6819	4.0779	1.4018		1.0134	1.0134	4.5747	4.5758	2.2488	2.1186
H7	3.0771	4.5984	3.3153	4.6679	2.0403	1.0134		1.7072	5.0242	5.3011	2.8203	2.5549
H8	3.0770	4.5987	3.3147	4.6678	2.0403	1.0134	1.7072		5.3001	5.0253	2.8196	2.5554
H9	2.7397	3.0705	2.0050	1.0186	3.9945	4.5747	5.0242	5.3001		1.6685	2.7399	4.7205
H10	2.7405	3.0713	2.0050	1.0186	3.9955	4.5758	5.3011	5.0253	1.6685		2.7401	4.7216
H11	2.0393	3.6451	1.0119	2.0739	2.4487	2.2488	2.8203	2.8196	2.7399	2.7401		3.4553
H12	2.0382	2.7650	3.2114	4.4614	1.0118	2.1186	2.5549	2.5554	4.7205	4.7216	3.4553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	124.330	C1	N3	H11	118.464
C1	N5	N6	121.365	C1	N5	H12	116.717
S2	C1	N3	124.291	S2	C1	N5	120.309
N3	C1	N5	115.401	N3	N4	H9	110.562
N3	N4	H10	110.560	N4	N3	H11	117.206
N5	N6	H7	114.342	N5	N6	H8	114.340
N6	N5	H12	121.918	H7	N6	H8	114.768
H9	N4	H10	109.966

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

using model chemistry: B3LYP/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	0.251
2	S	-0.166
3	N	-0.516
4	N	-0.491
5	N	-0.510
6	N	-0.543
7	H	0.322
8	H	0.322
9	H	0.315
10	H	0.315
11	H	0.360
12	H	0.340

	x	y	z	Total
	5.217	1.329	0.001	5.384
CHELPG
AIM
ESP

	x	y	z
x	10.906	1.224	0.001
y	1.224	8.664	0.000
z	0.001	0.000	4.454

<r²>	222.736
(<r²>)^1/2	14.924

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

using model chemistry: B3LYP/6-31G

States and conformations

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