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	hartrees
Energy at 0K	-155.872620
Energy at 298.15K
HF Energy	-155.872620
Nuclear repulsion energy	107.940241

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'	3193	3193	4.20	136.75	0.32	0.49
2	A'	3046	3046	31.45	101.47	0.71	0.83
3	A'	2963	2963	33.82	238.96	0.01	0.03
4	A'	2948	2948	119.96	136.30	0.22	0.36
5	A'	1828	1828	13.35	60.31	0.20	0.34
6	A'	1507	1507	8.75	16.36	0.34	0.50
7	A'	1471	1471	10.47	19.55	0.63	0.77
8	A'	1388	1388	0.21	15.21	0.61	0.76
9	A'	1176	1176	0.97	5.79	0.43	0.60
10	A'	1063	1063	9.92	2.76	0.26	0.42
11	A'	1036	1036	32.93	0.13	0.66	0.79
12	A'	963	963	5.06	8.79	0.50	0.67
13	A'	913	913	16.22	6.25	0.53	0.70
14	A'	673	673	0.67	14.79	0.61	0.75
15	A'	312	312	1.89	1.64	0.75	0.85
16	A"	3013	3013	13.55	100.67	0.75	0.86
17	A"	3003	3003	99.96	124.62	0.75	0.86
18	A"	1465	1465	8.60	12.91	0.75	0.86
19	A"	1110	1110	0.81	2.00	0.75	0.86
20	A"	1033	1033	0.50	3.24	0.75	0.86
21	A"	974	974	2.63	7.38	0.75	0.86
22	A"	683	683	29.99	0.87	0.75	0.86
23	A"	281	281	12.50	0.80	0.75	0.86
24	A"	160	160	0.42	0.40	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.180	0.000
C2	-0.036	-1.330	0.000
C3	1.159	-0.409	0.000
C4	-0.848	1.389	0.000
H5	-0.313	-1.868	0.917
H6	-0.313	-1.868	-0.917
H7	2.241	-0.354	0.000
H8	-0.250	2.308	0.000
H9	-1.506	1.400	-0.881
H10	-1.506	1.400	0.881

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5105	1.3004	1.4768	2.2660	2.2660	2.3039	2.1426	2.1295	2.1295
C2	1.5105		1.5092	2.8375	1.0988	1.0988	2.4778	3.6443	3.2238	3.2238
C3	1.3004	1.5092		2.6951	2.2671	2.2671	1.0832	3.0606	3.3402	3.3402
C4	1.4768	2.8375	2.6951		3.4258	3.4258	3.5472	1.0970	1.0998	1.0998
H5	2.2660	1.0988	2.2671	3.4258		1.8336	3.1082	4.2763	3.9167	3.4798
H6	2.2660	1.0988	2.2671	3.4258	1.8336		3.1082	4.2763	3.4798	3.9167
H7	2.3039	2.4778	1.0832	3.5472	3.1082	3.1082		3.6455	4.2306	4.2306
H8	2.1426	3.6443	3.0606	1.0970	4.2763	4.2763	3.6455		1.7831	1.7831
H9	2.1295	3.2238	3.3402	1.0998	3.9167	3.4798	4.2306	1.7831		1.7623
H10	2.1295	3.2238	3.3402	1.0998	3.4798	3.9167	4.2306	1.7831	1.7623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	51.017	H1	C2	C6	119.730
C2	C3	C6	24.835	C2	C3	C10	72.442
C2	C6	C3	35.234	C2	C6	H4	49.475
C2	C6	H5	33.447	C3	C2	C6	119.931
C3	C6	H4	51.769	C3	C6	H5	66.147
C3	C10	H7	9.412	C3	C10	H8	65.347
C3	C10	H9	74.704	H4	C6	H5	74.478
C6	C3	C10	86.381	H7	C10	H8	58.924
H7	C10	H9	77.979	H8	C10	H9	60.385

All results from a given calculation for C₄H₆ (1-Methylcyclopropene)

using model chemistry: B97D3/6-311G*

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	C	0.147
2	C	-0.405
3	C	-0.230
4	C	-0.717
5	H	0.182
6	H	0.182
7	H	0.175
8	H	0.218
9	H	0.224
10	H	0.224

	x	y	z	Total
	-0.145	0.886	0.000	0.898
CHELPG
AIM
ESP

	x	y	z
x	7.106	-0.590	0.000
y	-0.590	7.559	0.000
z	0.000	0.000	4.693

<r²>	80.697
(<r²>)^1/2	8.983

All results from a given calculation for C4H6 (1-Methylcyclopropene)

using model chemistry: B97D3/6-311G*

States and conformations

All results from a given calculation for C₄H₆ (1-Methylcyclopropene)