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	hartrees
Energy at 0K	-569.162320
Energy at 298.15K
HF Energy	-569.162320
Nuclear repulsion energy	205.194266

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3251	3251	0.94	132.31	0.20	0.33
2	A'	3216	3216	0.04	111.71	0.27	0.42
3	A'	3207	3207	3.87	104.31	0.47	0.64
4	A'	1515	1515	23.42	5.27	0.06	0.12
5	A'	1421	1421	22.25	37.71	0.16	0.28
6	A'	1354	1354	3.78	3.87	0.60	0.75
7	A'	1261	1261	11.79	3.34	0.19	0.32
8	A'	1152	1152	5.44	4.57	0.56	0.72
9	A'	1064	1064	6.72	15.19	0.12	0.21
10	A'	881	881	0.41	3.29	0.10	0.18
11	A'	867	867	52.42	18.83	0.06	0.11
12	A'	755	755	0.13	2.92	0.74	0.85
13	A'	612	612	0.90	8.91	0.20	0.34
14	A"	911	911	0.96	0.31	0.75	0.86
15	A"	810	810	50.53	0.02	0.75	0.86
16	A"	736	736	19.11	0.11	0.75	0.86
17	A"	616	616	14.49	0.23	0.75	0.86
18	A"	473	473	0.01	0.47	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.183
C2	-1.201	-0.067
C3	1.219	-0.030
N4	-0.733	-1.280
C5	0.639	-1.264
H6	-2.254	0.177
H7	2.267	0.225
H8	1.177	-2.201

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7336	1.7201	2.5703	2.5289	2.4683	2.4607	3.5832
C2	1.7336		2.4206	1.3004	2.1948	1.0806	3.4798	3.1953
C3	1.7201	2.4206		2.3184	1.3634	3.4792	1.0778	2.1715
N4	2.5703	1.3004	2.3184		1.3720	2.1060	3.3562	2.1205
C5	2.5289	2.1948	1.3634	1.3720		3.2313	2.2059	1.0810
H6	2.4683	1.0806	3.4792	2.1060	3.2313		4.5205	4.1742
H7	2.4607	3.4798	1.0778	3.3562	2.2059	4.5205		2.6597
H8	3.5832	3.1953	2.1715	2.1205	1.0810	4.1742	2.6597

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.059	S1	C2	H6	120.818
S1	C3	C5	109.657	S1	C3	H7	121.449
C2	S1	C3	88.995	C2	N4	C5	110.396
C3	C5	N4	115.894	C3	C5	H8	124.941
N4	C2	H6	124.123	N4	C5	H8	119.165
C5	C3	H7	128.895

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: TPSSh/daug-cc-pVTZ

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	S	-0.061
2	C	-0.311
3	C	-0.244
4	N	-1.270
5	C	0.215
6	H	0.806
7	H	0.177
8	H	0.689

	x	y	z	Total
	0.996	1.157	0.000	1.527
CHELPG
AIM
ESP

	x	y	z
x	9.817	-0.034	0.000
y	-0.034	10.524	0.000
z	0.000	0.000	5.910

<r²>	106.070
(<r²>)^1/2	10.299

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: TPSSh/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)