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	hartrees
Energy at 0K	-569.056999
Energy at 298.15K
HF Energy	-569.056999
Nuclear repulsion energy	204.932998

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'	3292	3292	1.17	123.51	0.19	0.32
2	A'	3254	3254	0.10	112.96	0.24	0.39
3	A'	3248	3248	3.21	92.61	0.52	0.68
4	A'	1551	1551	26.79	3.99	0.03	0.06
5	A'	1467	1467	24.45	44.22	0.17	0.30
6	A'	1368	1368	1.88	2.30	0.74	0.85
7	A'	1258	1258	12.11	2.84	0.20	0.33
8	A'	1162	1162	5.87	5.67	0.40	0.57
9	A'	1072	1072	5.96	14.91	0.13	0.23
10	A'	893	893	0.36	2.86	0.10	0.18
11	A'	883	883	53.54	19.35	0.06	0.11
12	A'	770	770	0.24	3.12	0.73	0.84
13	A'	624	624	0.71	8.70	0.22	0.36
14	A"	925	925	0.91	0.41	0.75	0.86
15	A"	823	823	46.08	0.05	0.75	0.86
16	A"	742	742	25.37	0.17	0.75	0.86
17	A"	625	625	16.23	0.27	0.75	0.86
18	A"	476	476	0.00	0.46	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.185
C2	-1.201	-0.068
C3	1.221	-0.032
N4	-0.734	-1.280
C5	0.637	-1.266
H6	-2.259	0.179
H7	2.275	0.223
H8	1.179	-2.207

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7359	1.7239	2.5723	2.5327	2.4732	2.4699	3.5916
C2	1.7359		2.4229	1.2994	2.1942	1.0864	3.4883	3.2006
C3	1.7239	2.4229		2.3199	1.3660	3.4870	1.0838	2.1762
N4	2.5723	1.2994	2.3199		1.3707	2.1111	3.3632	2.1258
C5	2.5327	2.1942	1.3660	1.3707		3.2367	2.2137	1.0863
H6	2.4732	1.0864	3.4870	2.1111	3.2367		4.5343	4.1855
H7	2.4699	3.4883	1.0838	3.3632	2.2137	4.5343		2.6658
H8	3.5916	3.2006	2.1762	2.1258	1.0863	4.1855	2.6658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.119	S1	C2	H6	120.652
S1	C3	C5	109.560	S1	C3	H7	121.529
C2	S1	C3	88.900	C2	N4	C5	110.500
C3	C5	N4	115.921	C3	C5	H8	124.711
N4	C2	H6	124.229	N4	C5	H8	119.368
C5	C3	H7	128.912

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: mPW1PW91/daug-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	0.043
2	C	0.010
3	C	0.499
4	N	0.760
5	C	0.804
6	H	-0.647
7	H	-0.713
8	H	-0.755

	x	y	z	Total
	1.003	1.202	0.000	1.566
CHELPG
AIM
ESP

	x	y	z
x	9.751	-0.048	0.000
y	-0.048	10.441	0.000
z	0.000	0.000	5.954

<r²>	106.341
(<r²>)^1/2	10.312

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: mPW1PW91/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)