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	hartrees
Energy at 0K	-569.074084
Energy at 298.15K
HF Energy	-569.074084
Nuclear repulsion energy	203.220272

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'	3177	3177	0.71	137.82	0.21	0.34
2	A'	3142	3142	0.06	116.95	0.28	0.43
3	A'	3132	3132	3.70	110.60	0.46	0.63
4	A'	1456	1456	23.10	5.51	0.08	0.14
5	A'	1369	1369	23.33	36.84	0.17	0.29
6	A'	1305	1305	3.12	4.65	0.53	0.69
7	A'	1221	1221	12.02	3.74	0.21	0.34
8	A'	1114	1114	4.54	4.02	0.65	0.79
9	A'	1029	1029	6.85	15.11	0.12	0.21
10	A'	853	853	5.55	0.91	0.57	0.73
11	A'	824	824	48.73	22.25	0.05	0.10
12	A'	704	704	0.41	3.31	0.75	0.85
13	A'	584	584	2.82	11.63	0.17	0.29
14	A"	873	873	1.15	0.26	0.75	0.86
15	A"	770	770	52.35	0.02	0.75	0.86
16	A"	705	705	15.06	0.13	0.75	0.86
17	A"	600	600	14.17	0.16	0.75	0.86
18	A"	461	461	0.02	0.47	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.199
C2	-1.216	-0.076
C3	1.229	-0.033
N4	-0.736	-1.292
C5	0.646	-1.275
H6	-2.273	0.169
H7	2.281	0.223
H8	1.188	-2.215

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7617	1.7405	2.5976	2.5562	2.4949	2.4803	3.6147
C2	1.7617		2.4454	1.3072	2.2138	1.0849	3.5091	3.2173
C3	1.7405	2.4454		2.3341	1.3715	3.5077	1.0822	2.1823
N4	2.5976	1.3072	2.3341		1.3821	2.1204	3.3761	2.1337
C5	2.5562	2.2138	1.3715	1.3821		3.2559	2.2173	1.0856
H6	2.4949	1.0849	3.5077	2.1204	3.2559		4.5534	4.2021
H7	2.4803	3.5091	1.0822	3.3761	2.2173	4.5534		2.6725
H8	3.6147	3.2173	2.1823	2.1337	1.0856	4.2021	2.6725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.843	S1	C2	H6	120.566
S1	C3	C5	109.887	S1	C3	H7	121.206
C2	S1	C3	88.570	C2	N4	C5	110.784
C3	C5	N4	115.915	C3	C5	H8	124.885
N4	C2	H6	124.591	N4	C5	H8	119.199
C5	C3	H7	128.906

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: BLYP/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	0.245
2	C	-0.792
3	C	-0.560
4	N	-1.267
5	C	-0.337
6	H	1.162
7	H	0.548
8	H	1.000

	x	y	z	Total
	0.980	1.186	0.000	1.539
CHELPG
AIM
ESP

	x	y	z
x	10.311	0.011	0.000
y	0.011	11.110	0.000
z	0.000	0.000	6.216

<r²>	108.116
(<r²>)^1/2	10.398

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: BLYP/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)