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	hartrees
Energy at 0K	-171.990011
Energy at 298.15K
HF Energy	-171.990011
Nuclear repulsion energy	102.922341

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'	3176	3053	12.86	80.06	0.71	0.83
2	A'	3084	2964	7.81	88.45	0.09	0.17
3	A'	3083	2964	14.81	160.33	0.01	0.01
4	A'	2397	2304	9.92	61.41	0.26	0.42
5	A'	1480	1423	5.50	8.48	0.74	0.85
6	A'	1445	1389	5.12	14.57	0.72	0.84
7	A'	1398	1344	0.71	1.84	0.52	0.68
8	A'	1340	1288	4.30	3.07	0.54	0.70
9	A'	1094	1051	3.12	4.97	0.18	0.30
10	A'	1046	1006	0.95	3.33	0.61	0.75
11	A'	861	828	0.11	4.93	0.13	0.23
12	A'	550	529	0.93	1.56	0.36	0.53
13	A'	212	204	3.44	2.56	0.73	0.84
14	A"	3179	3056	11.61	34.11	0.75	0.86
15	A"	3128	3007	0.90	98.79	0.75	0.86
16	A"	1469	1412	7.35	14.53	0.75	0.86
17	A"	1277	1227	0.02	4.90	0.75	0.86
18	A"	1098	1055	0.62	0.13	0.75	0.86
19	A"	785	754	4.52	0.40	0.75	0.86
20	A"	400	384	0.11	2.57	0.75	0.86
21	A"	227	218	0.75	0.49	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.507	0.573	0.000
C2	0.000	0.808	0.000
C3	-0.765	-0.435	0.000
N4	-1.359	-1.429	0.000
H5	2.035	1.534	0.000
H6	1.817	0.008	0.888
H7	1.817	0.008	-0.888
H8	-0.305	1.390	0.881
H9	-0.305	1.390	-0.881

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5253	2.4853	3.4958	1.0966	1.0966	1.0966	2.1741	2.1741
C2	1.5253		1.4590	2.6173	2.1603	2.1748	2.1748	1.0992	1.0992
C3	2.4853	1.4590		1.1583	3.4224	2.7664	2.7664	2.0779	2.0779
N4	3.4958	2.6173	1.1583		4.5051	3.5977	3.5977	3.1362	3.1362
H5	1.0966	2.1603	3.4224	4.5051		1.7782	1.7782	2.5039	2.5039
H6	1.0966	2.1748	2.7664	3.5977	1.7782		1.7753	2.5322	3.0887
H7	1.0966	2.1748	2.7664	3.5977	1.7782	1.7753		3.0887	2.5322
H8	2.1741	1.0992	2.0779	3.1362	2.5039	2.5322	3.0887		1.7623
H9	2.1741	1.0992	2.0779	3.1362	2.5039	3.0887	2.5322	1.7623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.751	C1	C2	H8	110.826
C1	C2	H9	110.826	C2	C1	H5	109.891
C2	C1	H6	111.038	C2	C1	H7	111.038
C2	C3	N4	179.224	C3	C2	H8	107.802
C3	C2	H9	107.802	H5	C1	H6	108.347
H5	C1	H7	108.347	H6	C1	H7	108.090
H8	C2	H9	106.570

All results from a given calculation for C₂H₅CN (ethyl cyanide)

using model chemistry: B1B95/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	C	-0.053
2	C	-0.049
3	C	-0.088
4	N	-0.130
5	H	0.044
6	H	0.058
7	H	0.058
8	H	0.080
9	H	0.080

	x	y	z	Total
	2.179	3.171	0.000	3.848
CHELPG
AIM
ESP

	x	y	z
x	5.495	1.159	0.000
y	1.159	5.900	0.000
z	0.000	0.000	4.140

<r²>	87.742
(<r²>)^1/2	9.367

All results from a given calculation for C2H5CN (ethyl cyanide)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₅CN (ethyl cyanide)