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	hartrees
Energy at 0K	-603.472602
Energy at 298.15K	-603.480115
Nuclear repulsion energy	224.789726

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3732	3600	55.94
2	A	3637	3508	58.59
3	A	3586	3459	27.37
4	A	3569	3443	4.64
5	A	3469	3346	0.53
6	A	1653	1594	7.16
7	A	1613	1556	215.55
8	A	1515	1461	250.44
9	A	1456	1404	32.17
10	A	1292	1247	155.83
11	A	1292	1246	5.70
12	A	1203	1161	13.56
13	A	1031	994	39.92
14	A	860	830	60.31
15	A	740	714	85.34
16	A	659	636	30.23
17	A	584	563	62.49
18	A	511	492	13.58
19	A	507	489	13.09
20	A	385	372	0.04
21	A	360	347	15.82
22	A	288	278	7.44
23	A	205	198	169.93
24	A	75	73	9.67

Atom	x (Å)	y (Å)	z (Å)
H1	0.591	-1.706	-0.005
N2	0.858	-0.733	-0.055
S3	-1.759	-0.335	0.010
C4	-0.160	0.170	-0.014
H5	1.147	1.775	-0.159
H6	-0.546	2.151	-0.047
N7	0.200	1.476	0.022
H8	2.433	0.082	0.878
H9	2.563	0.021	-0.791
N10	2.216	-0.454	0.040

	H1	N2	S3	C4	H5	H6	N7	H8	H9	N10
H1		1.0103	2.7203	2.0200	3.5286	4.0207	3.2061	2.7150	2.7364	2.0522
N2	1.0103		2.6481	1.3611	2.5269	3.2073	2.3065	2.0042	2.0036	1.3896
S3	2.7203	2.6481		1.6772	3.5955	2.7666	2.6679	4.3016	4.4098	3.9771
C4	2.0200	1.3611	1.6772		2.0752	2.0185	1.3556	2.7436	2.8352	2.4570
H5	3.5286	2.5269	3.5955	2.0752		1.7376	1.0097	2.3655	2.3417	2.4804
H6	4.0207	3.2073	2.7666	2.0185	1.7376		1.0077	3.7429	3.8412	3.7974
N7	3.2061	2.3065	2.6679	1.3556	1.0097	1.0077		2.7685	2.8922	2.7914
H8	2.7150	2.0042	4.3016	2.7436	2.3655	3.7429	2.7685		1.6750	1.0182
H9	2.7364	2.0036	4.4098	2.8352	2.3417	3.8412	2.8922	1.6750		1.0177
N10	2.0522	1.3896	3.9771	2.4570	2.4804	3.7974	2.7914	1.0182	1.0177

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	C4	116.041	H1	N2	N10	116.657
N2	C4	S3	120.929	N2	C4	N7	116.210
N2	N10	H8	111.758	N2	N10	H9	111.736
S3	C4	N7	122.856	C4	N2	N10	126.558
C4	N7	H5	121.967	C4	N7	H6	116.555
H5	N7	H6	118.917	H8	N10	H9	110.719

All results from a given calculation for CH₅N₃S (Hydrazinecarbothioamide)

using model chemistry: B3PW91/aug-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	H	-0.064
2	N	-0.003
3	S	-0.191
4	C	0.405
5	H	-0.118
6	H	-0.015
7	N	-0.022
8	H	0.001
9	H	0.023
10	N	-0.017

	x	y	z	Total
	4.811	2.639	-0.296	5.495
CHELPG
AIM
ESP

	x	y	z
x	13.238	0.621	-0.042
y	0.621	9.752	0.006
z	-0.042	0.006	6.917

<r²>	161.876
(<r²>)^1/2	12.723

All results from a given calculation for CH5N3S (Hydrazinecarbothioamide)

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₅N₃S (Hydrazinecarbothioamide)