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	hartrees
Energy at 0K	-566.088616
Energy at 298.15K
HF Energy	-566.088616
Nuclear repulsion energy	200.727957

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'	3341	3189	3.12	110.53	0.20	0.33
2	A'	3310	3160	1.72	85.36	0.26	0.42
3	A'	3296	3146	1.15	92.32	0.53	0.69
4	A'	1541	1471	18.19	1.56	0.10	0.19
5	A'	1485	1418	38.62	30.40	0.24	0.39
6	A'	1349	1288	9.18	5.32	0.52	0.68
7	A'	1250	1193	11.87	2.16	0.64	0.78
8	A'	1170	1117	6.07	8.55	0.70	0.83
9	A'	1045	997	2.47	5.63	0.33	0.50
10	A'	879	839	7.87	1.49	0.31	0.47
11	A'	820	783	60.69	11.96	0.27	0.43
12	A'	680	650	2.89	6.91	0.70	0.82
13	A'	579	553	14.85	15.32	0.34	0.51
14	A"	987	943	0.33	1.09	0.75	0.86
15	A"	845	807	75.69	0.32	0.75	0.86
16	A"	799	763	39.80	3.12	0.75	0.86
17	A"	631	602	16.33	1.70	0.75	0.86
18	A"	469	448	0.44	0.42	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.231
C2	-1.239	-0.110
C3	1.239	-0.057
N4	-0.737	-1.301
C5	0.661	-1.283
H6	-2.287	0.136
H7	2.287	0.187
H8	1.195	-2.218

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.8258	1.7869	2.6368	2.5991	2.5360	2.5137	3.6506
C2	1.8258		2.4787	1.2924	2.2332	1.0766	3.5383	3.2206
C3	1.7869	2.4787		2.3350	1.3552	3.5316	1.0757	2.1621
N4	2.6368	1.2924	2.3350		1.3985	2.1135	3.3699	2.1392
C5	2.5991	2.2332	1.3552	1.3985		3.2721	2.1912	1.0774
H6	2.5360	1.0766	3.5316	2.1135	3.2721		4.5743	4.2037
H7	2.5137	3.5383	1.0757	3.3699	2.1912	4.5743		2.6413
H8	3.6506	3.2206	2.1621	2.1392	1.0774	4.2037	2.6413

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.396	S1	C2	H6	119.551
S1	C3	C5	110.875	S1	C3	H7	120.804
C2	S1	C3	86.637	C2	N4	C5	112.119
C3	C5	N4	115.972	C3	C5	H8	125.058
N4	C2	H6	126.053	N4	C5	H8	118.971
C5	C3	H7	128.321

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: mPW1PW91/3-21G

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	0.526
2	C	-0.276
3	C	-0.643
4	N	-0.462
5	C	0.040
6	H	0.282
7	H	0.273
8	H	0.260

	x	y	z	Total
	0.935	0.714	0.000	1.177
CHELPG
AIM
ESP

	x	y	z
x	7.780	-0.151	0.000
y	-0.151	8.516	0.000
z	0.000	0.000	2.585

<r²>	110.118
(<r²>)^1/2	10.494

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)