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	hartrees
Energy at 0K	-603.524609
Energy at 298.15K	-603.532443
Nuclear repulsion energy	225.397727

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3728	3572	56.99
2	A	3639	3488	59.35
3	A	3586	3436	23.94
4	A	3568	3420	3.05
5	A	3474	3329	1.73
6	A	1672	1602	13.04
7	A	1612	1545	197.99
8	A	1532	1469	265.89
9	A	1466	1405	21.72
10	A	1318	1263	0.94
11	A	1305	1250	118.49
12	A	1225	1174	4.12
13	A	1057	1013	35.34
14	A	892	855	103.78
15	A	804	770	51.65
16	A	665	637	12.10
17	A	599	574	140.26
18	A	527	505	16.11
19	A	514	493	20.84
20	A	401	385	80.44
21	A	389	373	18.53
22	A	324	310	93.30
23	A	279	267	35.85
24	A	115	110	5.36

Atom	x (Å)	y (Å)	z (Å)
H1	-0.581	-1.708	-0.006
N2	-0.856	-0.737	-0.095
S3	1.755	-0.327	0.017
C4	0.159	0.164	-0.024
H5	-1.129	1.742	-0.301
H6	0.536	2.131	-0.086
N7	-0.217	1.469	0.042
H8	-2.580	0.014	-0.752
H9	-2.349	0.139	0.888
N10	-2.204	-0.456	0.072

	H1	N2	S3	C4	H5	H6	N7	H8	H9	N10
H1		1.0125	2.7140	2.0132	3.5052	3.9992	3.1983	2.7412	2.7085	2.0507
N2	1.0125		2.6453	1.3590	2.5026	3.1885	2.3014	1.9919	1.9913	1.3870
S3	2.7140	2.6453		1.6712	3.5638	2.7458	2.6675	4.4157	4.2219	3.9613
C4	2.0132	1.3590	1.6712		2.0549	2.0037	1.3593	2.8372	2.6689	2.4441
H5	3.5052	2.5026	3.5638	2.0549		1.7240	1.0124	2.3007	2.3396	2.4746
H6	3.9992	3.1885	2.7458	2.0037	1.7240		1.0108	3.8259	3.6396	3.7718
N7	3.1983	2.3014	2.6675	1.3593	1.0124	1.0108		2.8868	2.6523	2.7669
H8	2.7412	1.9919	4.4157	2.8372	2.3007	3.8259	2.8868		1.6609	1.0199
H9	2.7085	1.9913	4.2219	2.6689	2.3396	3.6396	2.6523	1.6609		1.0207
N10	2.0507	1.3870	3.9613	2.4441	2.4746	3.7718	2.7669	1.0199	1.0207

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	C4	115.410	H1	N2	N10	116.573
N2	C4	S3	121.277	N2	C4	N7	115.694
N2	N10	H8	110.779	N2	N10	H9	110.675
S3	C4	N7	123.011	C4	N2	N10	125.765
C4	N7	H5	119.365	C4	N7	H6	114.633
H5	N7	H6	116.886	H8	N10	H9	108.963

All results from a given calculation for CH₅N₃S (Hydrazinecarbothioamide)

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	H	0.134
2	N	-0.136
3	S	-0.333
4	C	0.111
5	H	0.084
6	H	0.132
7	N	-0.109
8	H	0.119
9	H	0.115
10	N	-0.118

	x	y	z	Total
	-4.667	2.587	-0.593	5.370
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	160.024
(<r²>)^1/2	12.650

All results from a given calculation for CH5N3S (Hydrazinecarbothioamide)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

All results from a given calculation for CH₅N₃S (Hydrazinecarbothioamide)