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	hartrees
Energy at 0K	-569.123847
Energy at 298.15K
HF Energy	-569.123847
Nuclear repulsion energy	204.598054

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'	3257	3137	2.36	128.20	0.22	0.37
2	A'	3226	3107	1.35	107.90	0.30	0.46
3	A'	3216	3098	7.74	110.07	0.50	0.67
4	A'	1526	1470	26.40	1.91	0.07	0.13
5	A'	1437	1384	28.57	28.26	0.23	0.38
6	A'	1362	1311	3.74	3.77	0.59	0.74
7	A'	1270	1223	12.86	2.84	0.38	0.55
8	A'	1159	1116	6.50	5.58	0.72	0.84
9	A'	1071	1032	9.17	11.27	0.22	0.36
10	A'	881	849	0.86	2.01	0.25	0.40
11	A'	863	831	58.03	13.52	0.16	0.27
12	A'	747	720	0.08	5.28	0.74	0.85
13	A'	612	589	1.69	10.06	0.36	0.53
14	A"	891	858	0.82	0.91	0.75	0.86
15	A"	794	765	63.98	0.02	0.75	0.86
16	A"	722	696	17.58	0.73	0.75	0.86
17	A"	611	588	16.09	0.60	0.75	0.86
18	A"	469	452	0.09	0.26	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.189
C2	-1.202	-0.072
C3	1.222	-0.032
N4	-0.735	-1.286
C5	0.640	-1.267
H6	-2.257	0.171
H7	2.270	0.226
H8	1.178	-2.206

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7424	1.7273	2.5822	2.5380	2.4762	2.4663	3.5939
C2	1.7424		2.4240	1.3007	2.1952	1.0822	3.4850	3.1965
C3	1.7273	2.4240		2.3242	1.3652	3.4843	1.0798	2.1747
N4	2.5822	1.3007	2.3242		1.3748	2.1063	3.3642	2.1226
C5	2.5380	2.1952	1.3652	1.3748		3.2333	2.2105	1.0826
H6	2.4762	1.0822	3.4843	2.1063	3.2333		4.5274	4.1765
H7	2.4663	3.4850	1.0798	3.3642	2.2105	4.5274		2.6659
H8	3.5939	3.1965	2.1747	2.1226	1.0826	4.1765	2.6659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.343	S1	C2	H6	120.679
S1	C3	C5	109.751	S1	C3	H7	121.215
C2	S1	C3	88.631	C2	N4	C5	110.231
C3	C5	N4	116.044	C3	C5	H8	124.953
N4	C2	H6	123.978	N4	C5	H8	119.003
C5	C3	H7	129.034

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: TPSSh/6-311G*

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	0.263
2	C	-0.197
3	C	-0.455
4	N	-0.276
5	C	-0.017
6	H	0.235
7	H	0.237
8	H	0.209

	x	y	z	Total
	0.946	1.055	0.000	1.417
CHELPG
AIM
ESP

	x	y	z
x	8.571	-0.062	0.000
y	-0.062	9.398	0.000
z	0.000	0.000	3.737

<r²>	106.489
(<r²>)^1/2	10.319

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: TPSSh/6-311G*

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)