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	hartrees
Energy at 0K	-155.960616
Energy at 298.15K
HF Energy	-155.960616
Nuclear repulsion energy	107.784328

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'	3268	3268	0.32	129.00	0.29	0.45
2	A'	3104	3104	18.85	89.35	0.71	0.83
3	A'	3020	3020	87.10	198.98	0.11	0.19
4	A'	3018	3018	30.77	248.49	0.02	0.04
5	A'	1858	1858	15.70	79.97	0.11	0.20
6	A'	1509	1509	5.23	10.41	0.31	0.47
7	A'	1458	1458	10.18	11.93	0.49	0.66
8	A'	1384	1384	0.09	7.78	0.50	0.66
9	A'	1183	1183	2.53	8.98	0.42	0.60
10	A'	1072	1072	4.05	4.85	0.10	0.18
11	A'	1051	1051	33.12	2.09	0.33	0.49
12	A'	974	974	5.67	8.55	0.17	0.29
13	A'	932	932	13.85	4.74	0.47	0.64
14	A'	669	669	0.65	15.43	0.58	0.73
15	A'	321	321	1.76	2.02	0.75	0.86
16	A"	3085	3085	49.15	127.11	0.75	0.86
17	A"	3075	3075	20.35	92.51	0.75	0.86
18	A"	1454	1454	8.14	5.91	0.75	0.86
19	A"	1104	1104	1.33	0.58	0.75	0.86
20	A"	1035	1035	0.11	1.73	0.75	0.86
21	A"	972	972	2.18	1.02	0.75	0.86
22	A"	687	687	34.17	1.63	0.75	0.86
23	A"	284	284	13.28	0.25	0.75	0.86
24	A"	168	168	0.39	0.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.179	0.000
C2	-0.057	-1.335	0.000
C3	1.154	-0.422	0.000
C4	-0.828	1.405	0.000
H5	-0.338	-1.869	0.917
H6	-0.338	-1.869	-0.917
H7	2.235	-0.378	0.000
H8	-0.205	2.309	0.000
H9	-1.482	1.425	-0.884
H10	-1.482	1.425	0.884

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5151	1.3007	1.4791	2.2696	2.2696	2.3037	2.1396	2.1287	2.1287
C2	1.5151		1.5166	2.8459	1.0979	1.0979	2.4844	3.6467	3.2296	3.2296
C3	1.3007	1.5166		2.6949	2.2715	2.2715	1.0827	3.0502	3.3378	3.3378
C4	1.4791	2.8459	2.6949		3.4353	3.4353	3.5442	1.0976	1.1000	1.1000
H5	2.2696	1.0979	2.2715	3.4353		1.8343	3.1121	4.2797	3.9254	3.4880
H6	2.2696	1.0979	2.2715	3.4353	1.8343		3.1121	4.2797	3.4880	3.9254
H7	2.3037	2.4844	1.0827	3.5442	3.1121	3.1121		3.6300	4.2254	4.2254
H8	2.1396	3.6467	3.0502	1.0976	4.2797	4.2797	3.6300		1.7867	1.7867
H9	2.1287	3.2296	3.3378	1.1000	3.9254	3.4880	4.2254	1.7867		1.7679
H10	2.1287	3.2296	3.3378	1.1000	3.4880	3.9254	4.2254	1.7867	1.7679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.815	H1	C2	C6	119.743
C2	C3	C6	24.800	C2	C3	C10	72.699
C2	C6	C3	35.410	C2	C6	H4	49.416
C2	C6	H5	33.341	C3	C2	C6	119.790
C3	C6	H4	51.580	C3	C6	H5	66.186
C3	C10	H7	9.470	C3	C10	H8	65.060
C3	C10	H9	74.643	H4	C6	H5	74.515
C6	C3	C10	86.628	H7	C10	H8	58.588
H7	C10	H9	77.924	H8	C10	H9	60.346

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

using model chemistry: B3LYP/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	C	-1.090
2	C	2.135
3	C	1.878
4	C	0.777
5	H	-0.922
6	H	-0.922
7	H	-0.903
8	H	-0.457
9	H	-0.248
10	H	-0.248

	x	y	z
x	7.920	-0.595	0.000
y	-0.595	8.369	0.000
z	0.000	0.000	5.818

<r²>	81.108
(<r²>)^1/2	9.006

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

using model chemistry: B3LYP/daug-cc-pVDZ

States and conformations

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