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	hartrees
Energy at 0K	-569.109081
Energy at 298.15K
HF Energy	-569.109081
Nuclear repulsion energy	203.951041

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'	3262	3155	1.20	141.64	0.19	0.32
2	A'	3229	3124	0.15	114.16	0.27	0.43
3	A'	3220	3114	4.45	109.69	0.48	0.65
4	A'	1519	1469	23.23	5.18	0.04	0.08
5	A'	1435	1388	25.97	39.91	0.18	0.30
6	A'	1351	1307	1.64	2.60	0.70	0.82
7	A'	1252	1211	12.51	2.86	0.24	0.38
8	A'	1149	1112	5.27	5.46	0.49	0.66
9	A'	1061	1026	6.48	15.06	0.13	0.23
10	A'	877	848	0.40	3.68	0.10	0.18
11	A'	863	835	52.75	18.84	0.06	0.12
12	A'	750	726	0.16	3.35	0.74	0.85
13	A'	609	589	1.15	9.35	0.22	0.36
14	A"	899	869	1.81	0.23	0.75	0.86
15	A"	801	775	51.95	0.02	0.75	0.86
16	A"	724	700	18.29	0.08	0.75	0.86
17	A"	611	591	14.96	0.19	0.75	0.86
18	A"	466	451	0.00	0.40	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.192
C2	-1.207	-0.070
C3	1.226	-0.032
N4	-0.737	-1.289
C5	0.641	-1.272
H6	-2.266	0.177
H7	2.280	0.228
H8	1.183	-2.215

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7465	1.7323	2.5882	2.5457	2.4833	2.4758	3.6065
C2	1.7465		2.4330	1.3062	2.2038	1.0877	3.4997	3.2111
C3	1.7323	2.4330		2.3306	1.3709	3.4982	1.0857	2.1832
N4	2.5882	1.3062	2.3306		1.3776	2.1184	3.3765	2.1315
C5	2.5457	2.2038	1.3709	1.3776		3.2478	2.2214	1.0880
H6	2.4833	1.0877	3.4982	2.1184	3.2478		4.5466	4.1974
H7	2.4758	3.4997	1.0857	3.3765	2.2214	4.5466		2.6770
H8	3.6065	3.2111	2.1832	2.1315	1.0880	4.1974	2.6770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.194	S1	C2	H6	120.581
S1	C3	C5	109.696	S1	C3	H7	121.227
C2	S1	C3	88.752	C2	N4	C5	110.375
C3	C5	N4	115.983	C3	C5	H8	124.823
N4	C2	H6	124.225	N4	C5	H8	119.194
C5	C3	H7	129.077

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: TPSSh/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	S	0.326
2	C	0.042
3	C	0.455
4	N	-0.291
5	C	0.480
6	H	-0.274
7	H	-0.432
8	H	-0.306

	x	y	z	Total
	0.997	1.141	0.000	1.516
CHELPG
AIM
ESP

	x	y	z
x	9.859	-0.021	0.000
y	-0.021	10.580	0.000
z	0.000	0.000	5.953

<r²>	107.185
(<r²>)^1/2	10.353

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)