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	hartrees
Energy at 0K	-603.452948
Energy at 298.15K	-603.460452
HF Energy	-603.452948
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3787	3592	87.05
2	A	3645	3457	28.48
3	A	3631	3444	86.47
4	A	3623	3437	5.14
5	A	3529	3348	2.16
6	A	1735	1646	50.83
7	A	1646	1561	276.07
8	A	1569	1489	214.63
9	A	1493	1416	15.44
10	A	1340	1271	0.55
11	A	1324	1256	218.73
12	A	1220	1157	26.49
13	A	1047	993	37.02
14	A	937	889	110.72
15	A	837	794	53.75
16	A	689	653	1.02
17	A	615	583	0.33
18	A	525	498	0.66
19	A	502	476	45.20
20	A	393	373	302.34
21	A	387	367	1.11
22	A	301	286	13.69
23	A	178	169	61.43
24	A	36	34	20.18

Atom	x (Å)	y (Å)	z (Å)
H1	-0.618	-1.675	0.036
N2	-0.862	-0.700	-0.074
S3	1.757	-0.359	0.015
C4	0.174	0.187	-0.020
H5	-1.159	1.731	-0.036
H6	0.544	2.178	-0.007
N7	-0.181	1.482	0.000
H8	-2.592	-0.583	0.911
H9	-2.730	-0.644	-0.737
N10	-2.187	-0.266	0.034

	H1	N2	S3	C4	H5	H6	N7	H8	H9	N10
H1		1.0111	2.7154	2.0242	3.4487	4.0247	3.1867	2.4194	2.4737	2.1085
N2	1.0111		2.6430	1.3653	2.4486	3.2040	2.2865	1.9941	1.9825	1.3981
S3	2.7154	2.6430		1.6748	3.5879	2.8126	2.6729	4.4461	4.5588	3.9453
C4	2.0242	1.3653	1.6748		2.0397	2.0254	1.3426	3.0187	3.1050	2.4050
H5	3.4487	2.4486	3.5879	2.0397		1.7612	1.0099	2.8816	2.9326	2.2467
H6	4.0247	3.2040	2.8126	2.0254	1.7612		1.0055	4.2780	4.3843	3.6654
N7	3.1867	2.2865	2.6729	1.3426	1.0099	1.0055		3.3023	3.4003	2.6607
H8	2.4194	1.9941	4.4461	3.0187	2.8816	4.2780	3.3023		1.6546	1.0171
H9	2.4737	1.9825	4.5588	3.1050	2.9326	4.3843	3.4003	1.6546		1.0156
N10	2.1085	1.3981	3.9453	2.4050	2.2467	3.6654	2.6607	1.0171	1.0156

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	C4	116.013	H1	N2	N10	121.302
N2	C4	S3	120.440	N2	C4	N7	115.213
N2	N10	H8	110.315	N2	N10	H9	109.422
S3	C4	N7	124.347	C4	N2	N10	120.989
C4	N7	H5	119.563	C4	N7	H6	118.503
H5	N7	H6	121.821	H8	N10	H9	108.972

All results from a given calculation for CH₅N₃S (Hydrazinecarbothioamide)

using model chemistry: wB97X-D/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	0.371
2	N	-0.495
3	S	-0.355
4	C	0.388
5	H	0.381
6	H	0.385
7	N	-0.760
8	H	0.351
9	H	0.351
10	N	-0.618

	x	y	z	Total
	-6.226	0.456	-0.001	6.243
CHELPG
AIM
ESP

	x	y	z
x	10.621	-0.667	-0.000
y	-0.667	6.739	0.000
z	-0.000	0.000	3.842

<r²>	160.806
(<r²>)^1/2	12.681

All results from a given calculation for CH5N3S (Hydrazinecarbothioamide)

using model chemistry: wB97X-D/6-31G*

States and conformations

All results from a given calculation for CH₅N₃S (Hydrazinecarbothioamide)