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	hartrees
Energy at 0K	-603.411040
Energy at 298.15K	-603.418651
HF Energy	-603.411040
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3663	3591	61.62
2	A	3490	3422	33.43
3	A	3475	3406	15.65
4	A	3467	3399	1.62
5	A	3359	3293	10.29
6	A	1689	1656	24.67
7	A	1597	1565	204.82
8	A	1491	1461	160.36
9	A	1435	1407	24.98
10	A	1303	1278	1.83
11	A	1284	1259	173.17
12	A	1155	1133	41.67
13	A	1002	982	28.67
14	A	907	889	86.69
15	A	815	799	47.25
16	A	650	637	7.92
17	A	589	577	9.30
18	A	524	514	48.47
19	A	499	490	10.46
20	A	394	386	157.19
21	A	375	368	100.68
22	A	289	283	47.25
23	A	221	217	38.26
24	A	117	115	31.72

Atom	x (Å)	y (Å)	z (Å)
H1	-0.608	-1.675	0.071
N2	-0.866	-0.708	-0.120
S3	1.766	-0.358	0.022
C4	0.177	0.188	-0.025
H5	-1.168	1.726	-0.126
H6	0.534	2.186	-0.089
N7	-0.191	1.491	0.022
H8	-2.547	-0.542	0.968
H9	-2.777	-0.709	-0.665
N10	-2.193	-0.267	0.047

	H1	N2	S3	C4	H5	H6	N7	H8	H9	N10
H1		1.0185	2.7152	2.0241	3.4526	4.0293	3.1936	2.4185	2.4854	2.1203
N2	1.0185		2.6586	1.3787	2.4532	3.2150	2.3048	2.0096	1.9873	1.4087
S3	2.7152	2.6586		1.6802	3.6020	2.8286	2.6919	4.4196	4.6076	3.9602
C4	2.0241	1.3787	1.6802		2.0464	2.0304	1.3547	2.9907	3.1533	2.4151
H5	3.4526	2.4532	3.6020	2.0464		1.7635	1.0163	2.8713	2.9684	2.2480
H6	4.0293	3.2150	2.8286	2.0304	1.7635		1.0102	4.2489	4.4357	3.6705
N7	3.1936	2.3048	2.6919	1.3547	1.0163	1.0102		3.2529	3.4644	2.6648
H8	2.4185	2.0096	4.4196	2.9907	2.8713	4.2489	3.2529		1.6583	1.0249
H9	2.4854	1.9873	4.6076	3.1533	2.9684	4.4357	3.4644	1.6583		1.0214
N10	2.1203	1.4087	3.9602	2.4151	2.2480	3.6705	2.6648	1.0249	1.0214

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	C4	115.359	H1	N2	N10	121.414
N2	C4	S3	120.220	N2	C4	N7	115.452
N2	N10	H8	110.404	N2	N10	H9	109.445
S3	C4	N7	124.328	C4	N2	N10	121.421
C4	N7	H5	119.631	C4	N7	H6	118.408
H5	N7	H6	121.823	H8	N10	H9	108.386

All results from a given calculation for CH₅N₃S (Hydrazinecarbothioamide)

using model chemistry: B97D3/6-31G*

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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You are here: Calculated > Energy > Optimized > Energy

Number	Element	Mulliken
1	H	0.340
2	N	-0.453
3	S	-0.324
4	C	0.349
5	H	0.353
6	H	0.357
7	N	-0.699
8	H	0.326
9	H	0.333
10	N	-0.582

	x	y	z	Total
	-5.732	0.402	0.145	5.748
CHELPG
AIM
ESP

	x	y	z
x	11.421	-0.619	0.050
y	-0.619	7.184	-0.009
z	0.050	-0.009	3.972

<r²>	161.980
(<r²>)^1/2	12.727

All results from a given calculation for CH5N3S (Hydrazinecarbothioamide)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for CH₅N₃S (Hydrazinecarbothioamide)